 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Mg_Minus_Glu.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Mg_Minus_Glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-3864.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      3867.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Apr-2020 
 ******************************************
 %chk=crystal_high_Mg_Minus_Glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 1
 C                    -1   -3.38421  -2.64813   3.07585 
 C                    0    -2.73863  -3.46725   1.92484 
 C                    0    -1.49739  -2.81055   1.39497 
 C                    0    -1.27392  -2.08412   0.23753 
 N                    0    -0.29332  -2.73519   2.11398 
 C                    0     0.60076  -1.97936   1.40317 
 N                    0     0.03139  -1.55903   0.26056 
 C                    -1   -2.04602   4.2085    2.70064 
 C                    0    -1.9803    4.34176   1.15513 
 C                    0    -0.93318   3.4485    0.55584 
 C                    0    -1.02178   2.22451  -0.0854 
 N                    0     0.44293   3.70945   0.65449 
 C                    0     1.13377   2.66777   0.09493 
 N                    0     0.27092   1.74174  -0.35444 
 C                    -1    5.2266    0.27954   2.43548 
 C                    0     5.77426  -0.0957    1.03963 
 C                    0     4.67616  -0.21931   0.01868 
 C                    0     3.31208  -0.0208    0.13203 
 N                    0     4.86958  -0.58792  -1.32181 
 C                    0     3.65549  -0.60345  -1.96254 
 N                    0     2.68518  -0.26264  -1.10308 
 H                    0    -4.30353  -3.13776   3.41808 
 H                    0    -3.63961  -1.63901   2.74029 
 H                    0    -2.7117   -2.56354   3.94037 
 H                    0    -3.4495   -3.55875   1.09715 
 H                    0    -2.52147  -4.48757   2.27163 
 H                    0    -1.9523   -1.93104  -0.592 
 H                    0    -0.11447  -3.17826   3.00647 
 H                    0     1.61067  -1.78453   1.7232 
 H                    0    -2.26736   3.17526   2.99267 
 H                    0    -2.83388   4.85465   3.10483 
 H                    0    -1.09922   4.5011    3.17344 
 H                    0    -2.95025   4.07248   0.72337 
 H                    0    -1.79578   5.38971   0.87986 
 H                    0    -1.90254   1.69377  -0.41549 
 H                    0     0.85441   4.54371   1.0541 
 H                    0     2.20738   2.62888   0.01413 
 H                    0     4.70554   1.24459   2.4144 
 H                    0     4.53502  -0.48468   2.81097 
 H                    0     6.05071   0.36281   3.15173 
 H                    0     6.32632  -1.04438   1.10709 
 H                    0     6.50008   0.66434   0.71561 
 H                    0     2.75332   0.27982   1.0023 
 H                    0     5.76084  -0.80894  -1.75028 
 H                    0     3.52282  -0.8561   -3.00244 
 O                    0    -0.6254   -0.32236  -2.6373 
 H                    0    -0.56952  -0.89574  -3.41995 
 H                    0    -1.62934   0.02055  -2.43502 
 Mg                   0     0.59644  -0.14986  -1.17335 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         Frozen                          !
 ! Y1    R(1,-2)                -2.6481         Frozen                          !
 ! Z1    R(1,-3)                 3.0758         Frozen                          !
 ! X8    R(8,-1)                -2.046          Frozen                          !
 ! Y8    R(8,-2)                 4.2085         Frozen                          !
 ! Z8    R(8,-3)                 2.7006         Frozen                          !
 ! X15   R(15,-1)                5.2266         Frozen                          !
 ! Y15   R(15,-2)                0.2795         Frozen                          !
 ! Z15   R(15,-3)                2.4355         Frozen                          !
 ! R1    R(1,2)                  1.5532         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0937         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0986         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5009         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0949         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0993         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4072         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0825         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3696         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0123         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.344          estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,49)                 2.0883         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5526         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0962         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.098          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5012         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0953         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0991         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3846         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4041         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4059         estimate D2E/DX2                !
 ! R27   R(11,35)                1.08           estimate D2E/DX2                !
 ! R28   R(12,13)                1.3695         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0124         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3431         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0774         estimate D2E/DX2                !
 ! R32   R(14,49)                2.0868         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5457         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0969         estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.095          estimate D2E/DX2                !
 ! R37   R(16,17)                1.5045         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0997         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0998         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3831         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4036         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4061         estimate D2E/DX2                !
 ! R43   R(18,43)                1.077          estimate D2E/DX2                !
 ! R44   R(19,20)                1.3729         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0133         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3403         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0783         estimate D2E/DX2                !
 ! R48   R(21,49)                2.093          estimate D2E/DX2                !
 ! R49   R(46,47)                0.9718         estimate D2E/DX2                !
 ! R50   R(46,48)                1.08           estimate D2E/DX2                !
 ! R51   R(46,49)                1.9146         estimate D2E/DX2                !
 ! A1    A(2,1,22)             110.1402         estimate D2E/DX2                !
 ! A2    A(2,1,23)             110.8722         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.6744         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.1811         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.5811         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2621         estimate D2E/DX2                !
 ! A7    A(1,2,3)              111.9998         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.5364         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.7431         estimate D2E/DX2                !
 ! A10   A(3,2,25)             107.8563         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.7387         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.8078         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.1557         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.4876         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.1549         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.3775         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.8514         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.7595         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.879          estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.4028         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.7139         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.7095         estimate D2E/DX2                !
 ! A23   A(5,6,29)             123.8931         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.3835         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.8688         estimate D2E/DX2                !
 ! A26   A(4,7,49)             119.4424         estimate D2E/DX2                !
 ! A27   A(6,7,49)             132.8546         estimate D2E/DX2                !
 ! A28   A(9,8,30)             110.7686         estimate D2E/DX2                !
 ! A29   A(9,8,31)             110.2953         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.6695         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.1935         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.0931         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.6925         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.0759         estimate D2E/DX2                !
 ! A35   A(8,9,33)             109.4989         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.7694         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.3032         estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.5036         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.5199         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.7788         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.024          estimate D2E/DX2                !
 ! A42   A(11,10,12)           105.0428         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.4715         estimate D2E/DX2                !
 ! A44   A(10,11,35)           128.9137         estimate D2E/DX2                !
 ! A45   A(14,11,35)           121.5085         estimate D2E/DX2                !
 ! A46   A(10,12,13)           108.9244         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.3946         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.6648         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.6983         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.1112         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.1722         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8533         estimate D2E/DX2                !
 ! A53   A(11,14,49)           121.9916         estimate D2E/DX2                !
 ! A54   A(13,14,49)           130.9995         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.3784         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.307          estimate D2E/DX2                !
 ! A57   A(16,15,40)           110.0289         estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.6636         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.6476         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.6717         estimate D2E/DX2                !
 ! A61   A(15,16,17)           111.9727         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.384          estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3983         estimate D2E/DX2                !
 ! A64   A(17,16,41)           109.7047         estimate D2E/DX2                !
 ! A65   A(17,16,42)           109.7892         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.436          estimate D2E/DX2                !
 ! A67   A(16,17,18)           130.726          estimate D2E/DX2                !
 ! A68   A(16,17,19)           124.6858         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.5881         estimate D2E/DX2                !
 ! A70   A(17,18,21)           110.0625         estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.1669         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.7694         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.0753         estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.6129         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.3117         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.7604         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.161          estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.0786         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.5136         estimate D2E/DX2                !
 ! A80   A(18,21,49)           117.7219         estimate D2E/DX2                !
 ! A81   A(20,21,49)           135.6172         estimate D2E/DX2                !
 ! A82   A(47,46,48)           113.0554         estimate D2E/DX2                !
 ! A83   A(47,46,49)           129.2158         estimate D2E/DX2                !
 ! A84   A(48,46,49)           114.923          estimate D2E/DX2                !
 ! A85   A(7,49,14)            107.4578         estimate D2E/DX2                !
 ! A86   A(7,49,21)            102.1582         estimate D2E/DX2                !
 ! A87   A(7,49,46)            106.9505         estimate D2E/DX2                !
 ! A88   A(14,49,21)           101.0312         estimate D2E/DX2                !
 ! A89   A(14,49,46)           106.3902         estimate D2E/DX2                !
 ! A90   A(21,49,46)           131.1239         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.228          estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.6062         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.352          estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            58.5235         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.0983         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -178.0565         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -62.3024         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          178.0758         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.1176         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -103.5291         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             70.5077         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            17.0732         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -168.89           estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           133.6133         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -52.35           estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.9236         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -7.2995         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.9263         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           177.8506         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -174.8789         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             5.8352         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4728         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.8131         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.052          estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -169.7996         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -177.7996         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           11.3488         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1743         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -178.5473         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.4574         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)            0.7357         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.7416         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           168.3715         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           177.9403         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -12.9466         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           93.6241         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)         -160.5366         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -20.2725         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -74.3971         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           31.4422         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          171.7062         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -58.95           estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.2567         estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.8599         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -178.704          estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.4973         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           58.106          estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.5864         estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -178.207          estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -61.6037         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          101.0125         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -73.7572         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -19.8877         estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         165.3425         estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -136.2122         estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          49.0181         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -174.6529         estimate D2E/DX2                !
 ! D58   D(9,10,11,35)           9.1086         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.8078         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)       -175.4307         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         175.6634         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -5.7321         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.3002         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        178.3043         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -1.0305         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        174.8998         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)        175.537          estimate D2E/DX2                !
 ! D68   D(35,11,14,49)         -8.5327         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.3402         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.186          estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.94           estimate D2E/DX2                !
 ! D72   D(36,12,13,37)         -0.4138         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.8298         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -174.5958         estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -177.6586         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)          6.9158         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -67.6688         estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -174.3021         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         46.6032         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         107.1678         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)          0.5346         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -138.5601         estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -60.6043         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        177.5665         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         61.342          estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         60.832          estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -60.9972         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -177.2218         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)       -179.8939         estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         58.277          estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -57.9476         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          1.8677         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -177.9906         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        123.5128         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -56.3455         estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -119.8545         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         60.2872         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.7886         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          0.6101         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.091          estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -179.5103         estimate D2E/DX2                !
 ! D102  D(16,17,19,20)        179.8221         estimate D2E/DX2                !
 ! D103  D(16,17,19,44)         -0.0962         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.0669         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)       -179.9853         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.0826         estimate D2E/DX2                !
 ! D107  D(17,18,21,49)        176.1895         estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        179.5487         estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -4.1792         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.0181         estimate D2E/DX2                !
 ! D111  D(17,19,20,45)       -179.9095         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)        179.9367         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)          0.0091         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)          0.0383         estimate D2E/DX2                !
 ! D115  D(19,20,21,49)       -175.2417         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)        179.9642         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)          4.6842         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -57.5417         estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         53.2311         estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        176.7251         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         117.3452         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -131.882          estimate D2E/DX2                !
 ! D123  D(20,21,49,46)         -8.388          estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -88.9234         estimate D2E/DX2                !
 ! D125  D(47,46,49,14)        156.459          estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         35.0212         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          70.5589         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -44.0587         estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -165.4965         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.738625   -3.467248    1.924841
      3          6           0       -1.497385   -2.810553    1.394975
      4          6           0       -1.273918   -2.084117    0.237529
      5          7           0       -0.293316   -2.735191    2.113982
      6          6           0        0.600759   -1.979357    1.403170
      7          7           0        0.031392   -1.559026    0.260563
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -1.980297    4.341758    1.155126
     10          6           0       -0.933182    3.448499    0.555839
     11          6           0       -1.021783    2.224512   -0.085401
     12          7           0        0.442933    3.709454    0.654488
     13          6           0        1.133767    2.667766    0.094934
     14          7           0        0.270920    1.741742   -0.354436
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.774259   -0.095701    1.039630
     17          6           0        4.676159   -0.219309    0.018679
     18          6           0        3.312079   -0.020796    0.132033
     19          7           0        4.869585   -0.587916   -1.321814
     20          6           0        3.655495   -0.603447   -1.962536
     21          7           0        2.685179   -0.262639   -1.103082
     22          1           0       -4.303527   -3.137762    3.418085
     23          1           0       -3.639613   -1.639009    2.740290
     24          1           0       -2.711699   -2.563542    3.940367
     25          1           0       -3.449497   -3.558748    1.097155
     26          1           0       -2.521474   -4.487566    2.271629
     27          1           0       -1.952304   -1.931042   -0.592001
     28          1           0       -0.114468   -3.178264    3.006468
     29          1           0        1.610667   -1.784530    1.723198
     30          1           0       -2.267357    3.175265    2.992671
     31          1           0       -2.833880    4.854652    3.104830
     32          1           0       -1.099224    4.501100    3.173437
     33          1           0       -2.950250    4.072483    0.723370
     34          1           0       -1.795776    5.389707    0.879863
     35          1           0       -1.902540    1.693772   -0.415491
     36          1           0        0.854408    4.543706    1.054100
     37          1           0        2.207383    2.628879    0.014131
     38          1           0        4.705536    1.244586    2.414401
     39          1           0        4.535021   -0.484684    2.810966
     40          1           0        6.050710    0.362810    3.151732
     41          1           0        6.326324   -1.044381    1.107095
     42          1           0        6.500083    0.664338    0.715613
     43          1           0        2.753324    0.279822    1.002300
     44          1           0        5.760845   -0.808944   -1.750280
     45          1           0        3.522818   -0.856098   -3.002436
     46          8           0       -0.625400   -0.322355   -2.637300
     47          1           0       -0.569524   -0.895741   -3.419952
     48          1           0       -1.629340    0.020554   -2.435017
     49         12           0        0.596436   -0.149857   -1.173352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553240   0.000000
     3  C    2.532158   1.500894   0.000000
     4  C    3.581550   2.627820   1.384676   0.000000
     5  N    3.238269   2.559535   1.404433   2.215074   0.000000
     6  C    4.373223   3.692891   2.256804   2.210002   1.369638
     7  N    4.558323   3.752882   2.278238   1.407155   2.219000
     8  C    6.996060   7.745878   7.160504   6.801475   7.185466
     9  C    7.383677   7.883406   7.172607   6.529382   7.338155
    10  C    7.037533   7.277455   6.340206   5.552230   6.408998
    11  C    6.270343   6.275727   5.269686   4.328064   5.474176
    12  N    7.805695   7.952431   6.842781   6.056971   6.648732
    13  C    7.586614   7.482137   6.214905   5.328947   5.941807
    14  N    6.663167   6.433198   5.187555   4.168230   5.143382
    15  C    9.117421   8.817256   7.472839   7.257730   6.297734
    16  C    9.723096   9.198920   7.770038   7.367086   6.703477
    17  C    8.956282   8.316344   6.835304   6.239296   5.951104
    18  C    7.772336   7.190494   5.701641   5.029890   4.928989
    19  N    9.576483   8.758777   7.270445   6.512511   6.562852
    20  C    8.895138   8.012355   6.534246   5.597480   6.062626
    21  N    7.745418   6.989670   5.497817   4.559547   5.033334
    22  H    1.096363   2.187980   3.474834   4.517149   4.236100
    23  H    1.093690   2.195266   2.787746   3.472527   3.576532
    24  H    1.098550   2.209017   2.831006   4.001009   3.035411
    25  H    2.179156   1.094886   2.111690   2.765255   3.416674
    26  H    2.185087   1.099302   2.151663   3.386816   2.839077
    27  H    4.002211   3.051675   2.220037   1.082478   3.274331
    28  H    3.313164   2.853003   2.155129   3.195075   1.012340
    29  H    5.246356   4.667820   3.289444   3.258496   2.163705
    30  H    5.930110   6.744282   6.243037   6.019869   6.293046
    31  H    7.522994   8.405681   7.966504   7.668208   8.064860
    32  H    7.506142   8.230504   7.535365   7.212153   7.357706
    33  H    7.133661   7.637792   7.066686   6.399207   7.438920
    34  H    8.482470   8.968088   8.221839   7.519506   8.354304
    35  H    5.765147   5.728204   4.871435   3.885106   5.348229
    36  H    8.589287   8.822894   7.728664   7.008894   7.444660
    37  H    8.275677   8.079392   6.724541   5.863591   6.279818
    38  H    9.001928   8.823638   7.480616   7.181428   6.396671
    39  H    8.213699   7.911184   6.618506   6.551682   5.372467
    40  H    9.903999   9.665765   8.374376   8.254102   7.135909
    41  H   10.037053   9.418720   8.025750   7.720160   6.905961
    42  H   10.688422  10.192446   8.746193   8.259398   7.724151
    43  H    7.109276   6.712162   5.270023   4.731993   4.428110
    44  H   10.502673   9.634007   8.159716   7.420602   7.436115
    45  H    9.373577   8.384619   6.954104   5.917270   6.653691
    46  O    6.757243   5.930363   4.817751   3.433515   5.339170
    47  H    7.293062   6.315414   5.264119   3.909677   5.838175
    48  H    6.369544   5.692419   4.764600   3.420302   5.483838
    49  Mg   6.335820   5.632629   4.249670   3.038120   4.275766
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344027   0.000000
     8  C    6.854078   6.598025   0.000000
     9  C    6.832267   6.298126   1.552645   0.000000
    10  C    5.703733   5.108121   2.533020   1.501168   0.000000
    11  C    4.745630   3.942592   3.570336   2.634461   1.384624
    12  N    5.740035   5.299191   3.260471   2.553917   1.404109
    13  C    4.857091   4.371320   4.390285   3.691023   2.257046
    14  N    4.128505   3.366106   4.559232   3.755907   2.278482
    15  C    5.250401   5.924594   8.270310   8.371402   7.177628
    16  C    5.517737   5.977356   9.079747   8.935184   7.601656
    17  C    4.650104   4.840166   8.484459   8.148819   6.723545
    18  C    3.578129   3.625683   7.293413   6.934540   5.498896
    19  N    5.252097   5.182189   9.327985   8.795328   7.313708
    20  C    4.748949   4.357686   8.798141   8.120161   6.619398
    21  N    3.684186   3.253111   7.539470   6.933011   5.442160
    22  H    5.427136   5.590517   7.718716   8.152398   7.932875
    23  H    4.459202   4.430770   6.060894   6.405907   6.162737
    24  H    4.213196   4.698357   6.916686   7.481690   7.124801
    25  H    4.358061   4.100654   8.054255   8.036162   7.465010
    26  H    4.098008   4.374684   8.719611   8.916076   8.273315
    27  H    3.240551   2.190961   6.967369   6.511625   5.594248
    28  H    2.125910   3.191113   7.641245   7.966148   7.112655
    29  H    1.077167   2.164316   7.088237   7.123843   5.934517
    30  H    6.109233   5.929770   1.096283   2.195377   2.791564
    31  H    7.835564   7.578582   1.096180   2.189294   3.476676
    32  H    6.929654   6.818230   1.097983   2.207999   2.826191
    33  H    7.049579   6.388918   2.178475   1.095322   2.118015
    34  H    7.766617   7.211586   2.184749   1.099097   2.148802
    35  H    4.802698   3.844195   4.006835   3.079726   2.227600
    36  H    6.537319   6.208896   3.352006   2.843685   2.154813
    37  H    5.074102   4.725909   5.272946   4.666100   3.290649
    38  H    5.316539   5.860621   7.379036   7.475200   6.332979
    39  H    4.437832   5.285966   8.083822   8.275610   7.103293
    40  H    6.184269   6.948705   8.974952   9.182349   8.064421
    41  H    5.808953   6.372413  10.011404   9.900139   8.555132
    42  H    6.501068   6.855245   9.462412   9.253834   7.939176
    43  H    3.146128   3.367558   6.430593   6.239379   4.881615
    44  H    6.159594   6.118230  10.292353   9.741478   8.261598
    45  H    5.404582   4.830251   9.443896   8.636394   7.144705
    46  O    4.535914   3.218438   7.144258   6.162158   4.950778
    47  H    5.079989   3.787775   8.105244   7.095986   5.900134
    48  H    4.868743   3.538256   6.639842   5.628952   4.602245
    49  Mg   3.159993   2.088335   6.402004   5.677673   4.275278
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213116   0.000000
    13  C    2.208029   1.369477   0.000000
    14  N    1.405890   2.217974   1.343115   0.000000
    15  C    7.012854   6.149779   5.285179   5.872009   0.000000
    16  C    7.268787   6.561294   5.483007   5.967106   1.545684
    17  C    6.200777   5.810304   4.570510   4.836431   2.528395
    18  C    4.885800   4.734947   3.460460   3.548498   3.010231
    19  N    6.644297   6.478303   5.153928   5.245078   3.872625
    20  C    5.779093   5.980843   4.614448   4.420548   4.752959
    21  N    4.578555   4.888174   3.525535   3.225936   4.390244
    22  H    7.197099   8.777854   8.620421   7.679000  10.171864
    23  H    5.455672   7.044417   6.952077   6.024871   9.076536
    24  H    6.479821   7.752366   7.545962   6.773243   8.565303
    25  H    6.382659   8.256738   7.796168   6.636551   9.581141
    26  H    7.270258   8.865325   8.324516   7.314230   9.098616
    27  H    4.288489   6.253486   5.580748   4.299826   8.098705
    28  H    6.290697   7.299532   6.649149   5.970817   6.388227
    29  H    5.125743   5.717482   4.764621   4.306516   4.224064
    30  H    3.453971   3.619134   4.496897   4.438577   8.053269
    31  H    4.514300   4.248901   5.439133   5.594329   9.292529
    32  H    3.976038   3.057786   4.221912   4.683721   7.640828
    33  H    2.790715   3.413243   4.364328   4.119461   9.174895
    34  H    3.398420   2.808178   4.075205   4.370626   8.823129
    35  H    1.079989   3.272472   3.229297   2.174846   7.807227
    36  H    3.193308   1.012412   2.125369   3.189896   6.261585
    37  H    3.255907   2.165868   1.077354   2.161653   4.527477
    38  H    6.325460   5.229020   4.490312   5.251613   1.096939
    39  H    6.826914   6.243907   5.374319   5.758411   1.096953
    40  H    7.997820   6.991668   6.231626   6.899322   1.095033
    41  H    8.130337   7.577473   6.462751   6.823963   2.174112
    42  H    7.723615   6.779789   5.761624   6.411574   2.174346
    43  H    4.383645   4.149850   3.024658   3.184379   2.858518
    44  H    7.614310   7.380990   6.074716   6.212379   4.357846
    45  H    6.217125   6.610828   5.264873   4.933104   5.810639
    46  O    3.627098   5.313444   4.415948   3.205519   7.767970
    47  H    4.589090   6.231689   5.287174   4.130381   8.322409
    48  H    3.278300   5.239020   4.587280   3.301862   8.413846
    49  Mg   3.072442   4.273037   3.136283   2.086799   5.886130
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504474   0.000000
    18  C    2.625200   1.383102   0.000000
    19  N    2.576262   1.403640   2.204795   0.000000
    20  C    3.709443   2.261533   2.201053   1.372873   0.000000
    21  N    3.763177   2.285657   1.406059   2.219297   1.340270
    22  H   10.792264  10.035342   8.860647  10.635523   9.935787
    23  H    9.689945   8.864242   7.599187   9.487462   8.741142
    24  H    9.301398   8.686513   7.566695   9.437665   8.900977
    25  H    9.852598   8.851059   7.692040   9.158842   8.281088
    26  H    9.467074   8.666010   7.652467   9.096585   8.436201
    27  H    8.107433   6.873098   5.646857   6.991050   5.923536
    28  H    6.931649   6.374355   5.474779   7.091171   6.747837
    29  H    4.544767   3.840904   2.921877   4.617849   4.377318
    30  H    8.898381   8.281315   7.037625   9.149440   8.597262
    31  H   10.142539   9.574450   8.389298  10.419218   9.878311
    32  H    8.539817   8.098753   7.011225   9.040578   8.662677
    33  H    9.674236   8.779418   7.504757   9.330162   8.527267
    34  H    9.349901   8.607476   7.478167   9.219891   8.585656
    35  H    8.015787   6.864959   5.516500   7.203416   6.209856
    36  H    6.762340   6.193883   5.265457   6.935428   6.590855
    37  H    4.604084   3.769224   2.873157   4.384044   4.056128
    38  H    2.197392   2.807728   2.958398   4.164646   4.865736
    39  H    2.196509   2.808418   2.981185   4.147585   4.855306
    40  H    2.178906   3.470486   4.094611   4.723510   5.729437
    41  H    1.099691   2.142064   3.329286   2.868806   4.092723
    42  H    1.099758   2.143186   3.312604   2.894438   4.107486
    43  H    3.044414   2.216740   1.077006   3.260834   3.222473
    44  H    2.879669   2.157181   3.187591   1.013302   2.125977
    45  H    4.688868   3.295881   3.250698   2.170298   1.078345
    46  O    7.384228   5.930546   4.823265   5.656491   4.342854
    47  H    7.795609   6.308640   5.333757   5.837880   4.478871
    48  H    8.179239   6.770338   5.568579   6.621592   5.342480
    49  Mg   5.631170   4.250871   3.015859   4.298109   3.191614
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.806208   0.000000
    23  H    7.527875   1.773823   0.000000
    24  H    7.736719   1.770995   1.776505   0.000000
    25  H    7.303398   2.508648   2.534055   3.101392   0.000000
    26  H    7.506525   2.512378   3.095829   2.553966   1.761624
    27  H    4.954899   4.802626   3.746526   4.638868   2.782851
    28  H    5.764312   4.209428   3.855749   2.827660   3.861692
    29  H    3.385053   6.299331   5.349868   4.919913   5.398615
    30  H    7.288483   6.646900   5.012386   5.833479   7.094883
    31  H    8.622830   8.132446   6.553604   7.466100   8.671508
    32  H    7.436634   8.287317   6.658989   7.286798   8.648461
    33  H    7.340795   7.815400   6.096255   7.378537   7.656674
    34  H    7.480645   9.243869   7.500918   8.570867   9.102574
    35  H    5.034629   6.618517   4.907525   6.144344   5.680681
    36  H    5.577285   9.549747   7.827223   8.459352   9.174705
    37  H    3.136452   9.339861   7.735255   8.159285   8.453399
    38  H    4.327384  10.068544   8.835318   8.476189   9.555716
    39  H    4.334858   9.248100   8.256034   7.623132   8.725798
    40  H    5.460900  10.933214   9.903480   9.271747  10.481118
    41  H    4.330582  11.077755  10.116363   9.592765  10.093999
    42  H    4.326711  11.767638  10.593307  10.279843  10.815460
    43  H    2.175211   8.204575   6.897258   6.825206   7.295108
    44  H    3.190147  11.551059  10.450973  10.355968  10.024954
    45  H    2.159023  10.376934   9.213700   9.486152   8.527845
    46  O    3.649291   7.623833   6.303771   7.255430   5.691741
    47  H    4.044972   8.107292   6.922895   7.845047   5.982483
    48  H    4.524303   7.168336   5.794752   6.963805   5.347954
    49  Mg   2.092966   7.349728   5.956365   6.551317   5.757197
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880740   0.000000
    28  H    2.836889   4.228733   0.000000
    29  H    4.968075   4.251632   2.562297   0.000000
    30  H    7.700874   6.246879   6.708387   6.422632   0.000000
    31  H    9.384501   7.777492   8.481310   8.108122   1.775913
    32  H    9.145063   7.501914   7.744046   6.996845   1.776246
    33  H    8.709500   6.226428   8.113417   7.490409   2.533983
    34  H   10.001209   7.468885   8.986622   7.986535   3.096789
    35  H    6.768503   3.629450   6.216409   5.386576   3.734097
    36  H    9.718170   7.246354   8.023670   6.408291   3.921238
    37  H    8.837544   6.201876   6.933108   4.770237   5.403104
    38  H    9.225379   7.965545   6.568454   4.385376   7.258316
    39  H    8.130687   7.467096   5.376927   3.380042   7.726616
    40  H    9.888532   9.128282   7.111239   5.134760   8.782109
    41  H    9.565312   8.497575   7.045912   4.812985   9.757672
    42  H   10.504846   8.938048   7.985355   5.560447   9.399880
    43  H    7.222373   5.438074   4.919276   2.467166   6.128002
    44  H    9.914879   7.879935   7.922098   5.499163  10.140095
    45  H    8.805498   6.078048   7.397921   5.181691   9.258473
    46  O    6.711309   2.920924   6.345816   5.113892   6.828319
    47  H    7.007525   3.313795   6.834900   5.656427   7.783152
    48  H    6.578113   2.703653   6.491304   5.571959   6.310235
    49  Mg   6.356491   3.163331   5.210329   3.477186   6.050909
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771648   0.000000
    33  H    2.509319   3.100458   0.000000
    34  H    2.512851   2.556421   1.758516   0.000000
    35  H    4.821952   4.626750   2.837775   3.917815   0.000000
    36  H    4.231507   2.882721   3.847968   2.787392   4.228780
    37  H    6.318292   4.941667   5.402610   4.939326   4.236799
    38  H    8.387614   6.698974   8.334725   7.861545   7.202550
    39  H    9.104700   7.532207   9.008613   8.849668   7.523157
    40  H    9.955641   8.261203  10.033738   9.591581   8.817637
    41  H   11.076952   9.495309  10.601149  10.364248   8.805109
    42  H   10.506662   8.860649  10.046109   9.548684   8.540679
    43  H    7.521074   6.113522   6.855132   6.842531   5.068181
    44  H   11.380585   9.974974  10.287393  10.121435   8.171458
    45  H   10.503284   9.391712   8.948360   9.075779   6.529060
    46  O    8.040575   7.566696   6.001136   6.809396   3.260719
    47  H    8.987052   8.536935   6.893346   7.713557   4.184411
    48  H    7.450458   7.197990   5.304558   6.312205   2.636813
    49  Mg   7.423949   6.587962   5.831354   6.373785   3.196592
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564886   0.000000
    38  H    5.250314   3.730728   0.000000
    39  H    6.474426   4.788994   1.782334   0.000000
    40  H    6.991531   5.454427   1.769372   1.769656   0.000000
    41  H    7.821214   5.626107   3.094410   2.534799   2.497337
    42  H    6.858405   4.772711   2.538300   3.093901   2.495502
    43  H    4.667898   2.606261   2.595367   2.651450   3.936966
    44  H    7.783864   5.249654   4.761852   4.734211   5.048440
    45  H    7.261803   4.793236   5.929066   5.912541   6.763857
    46  O    6.284490   4.874887   7.509585   7.505991   8.863001
    47  H    7.185562   5.650406   8.151499   8.065339   9.412677
    48  H    6.229112   5.246153   8.071292   8.110175   9.503266
    49  Mg   5.201694   3.424418   5.630377   5.612428   6.979848
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761582   0.000000
    43  H    3.811932   3.777333   0.000000
    44  H    2.922292   2.966085   4.219869   0.000000
    45  H    4.978287   4.999972   4.233243   2.564933   0.000000
    46  O    7.928952   7.936504   5.002507   6.465887   4.198323
    47  H    8.250392   8.337631   5.655049   6.547435   4.113776
    48  H    8.773439   8.742336   5.575850   7.468049   5.256920
    49  Mg   6.231551   6.251732   3.093582   5.238164   3.522504
                   46         47         48         49
    46  O    0.000000
    47  H    0.971822   0.000000
    48  H    1.080000   1.712572   0.000000
    49  Mg   1.914623   2.638753   2.564160   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.633315   -2.800355   -1.439209
      2          6           0        3.742294   -3.583467   -0.436528
      3          6           0        2.402755   -2.933230   -0.248088
      4          6           0        1.901448   -2.162635    0.787384
      5          7           0        1.403599   -2.916924   -1.234929
      6          6           0        0.356955   -2.151809   -0.793290
      7          7           0        0.632875   -1.669298    0.430416
      8          6           0        3.161384    4.033385   -1.719000
      9          6           0        2.728093    4.231991   -0.241326
     10          6           0        1.579323    3.341636    0.134309
     11          6           0        1.527564    2.148978    0.835788
     12          7           0        0.263179    3.566242   -0.300247
     13          6           0       -0.528321    2.534136    0.128412
     14          7           0        0.213918    1.648628    0.813186
     15          6           0       -3.917243   -0.047155   -2.999729
     16          6           0       -4.776807   -0.374046   -1.757380
     17          6           0       -3.951849   -0.427891   -0.500404
     18          6           0       -2.602496   -0.203056   -0.296282
     19          7           0       -4.454294   -0.742386    0.771936
     20          6           0       -3.427497   -0.702097    1.682346
     21          7           0       -2.284704   -0.376580    1.062356
     22          1           0        5.613528   -3.283022   -1.529905
     23          1           0        4.789279   -1.772006   -1.101078
     24          1           0        4.184924   -2.768877   -2.441591
     25          1           0        4.236792   -3.622560    0.539545
     26          1           0        3.626290   -4.622603   -0.775947
     27          1           0        2.360997   -1.958117    1.745897
     28          1           0        1.447690   -3.402292   -2.122231
     29          1           0       -0.550042   -1.994400   -1.352637
     30          1           0        3.458359    2.993845   -1.900659
     31          1           0        4.014926    4.679414   -1.955060
     32          1           0        2.350860    4.283284   -2.416257
     33          1           0        3.570595    4.004147    0.420496
     34          1           0        2.470688    5.286354   -0.067900
     35          1           0        2.310802    1.653518    1.390255
     36          1           0       -0.051425    4.372663   -0.825307
     37          1           0       -1.589764    2.474025   -0.045995
     38          1           0       -3.427889    0.929667   -2.901619
     39          1           0       -3.146968   -0.810777   -3.163630
     40          1           0       -4.548137   -0.014060   -3.894142
     41          1           0       -5.285425   -1.337246   -1.908625
     42          1           0       -5.568038    0.382377   -1.651337
     43          1           0       -1.856345    0.072353   -1.022472
     44          1           0       -5.419178   -0.965133    0.986790
     45          1           0       -3.543093   -0.906285    2.734853
     46          8           0        0.566047   -0.293297    3.339110
     47          1           0        0.332441   -0.833340    4.112556
     48          1           0        1.585056    0.063593    3.364644
     49         12           0       -0.274234   -0.212687    1.620619
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2083948      0.1641966      0.1222438
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1791.5070442462 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12405 LenP2D=   48174.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.48D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.374879765     A.U. after   13 cycles
            NFock= 13  Conv=0.56D-08     -V/T= 2.0062

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.46819 -14.61908 -14.61579 -14.61548 -14.58126
 Alpha  occ. eigenvalues --  -14.57580 -14.57580 -10.49740 -10.49274 -10.49184
 Alpha  occ. eigenvalues --  -10.46461 -10.45907 -10.45871 -10.44104 -10.43994
 Alpha  occ. eigenvalues --  -10.43962 -10.39849 -10.39018 -10.38986 -10.36529
 Alpha  occ. eigenvalues --  -10.35560 -10.35475  -1.32220  -1.26115  -1.25688
 Alpha  occ. eigenvalues --   -1.25638  -1.12035  -1.11589  -1.11505  -1.01365
 Alpha  occ. eigenvalues --   -1.00699  -1.00656  -0.94435  -0.93793  -0.93772
 Alpha  occ. eigenvalues --   -0.86014  -0.85904  -0.85595  -0.85140  -0.85028
 Alpha  occ. eigenvalues --   -0.83370  -0.83297  -0.82174  -0.82043  -0.81485
 Alpha  occ. eigenvalues --   -0.76650  -0.75904  -0.75877  -0.74074  -0.69415
 Alpha  occ. eigenvalues --   -0.69042  -0.68893  -0.67906  -0.67333  -0.67034
 Alpha  occ. eigenvalues --   -0.66565  -0.66141  -0.66082  -0.64724  -0.64028
 Alpha  occ. eigenvalues --   -0.63788  -0.63653  -0.63576  -0.62481  -0.62270
 Alpha  occ. eigenvalues --   -0.59930  -0.57982  -0.57764  -0.56542  -0.56309
 Alpha  occ. eigenvalues --   -0.56121  -0.55258  -0.54904  -0.54280  -0.54234
 Alpha  occ. eigenvalues --   -0.53650  -0.53304  -0.52769  -0.52531  -0.52194
 Alpha  occ. eigenvalues --   -0.46479  -0.45830  -0.45667
 Alpha virt. eigenvalues --   -0.27136  -0.22716  -0.22532  -0.21963  -0.19199
 Alpha virt. eigenvalues --   -0.18707  -0.18644  -0.17670  -0.15849  -0.15244
 Alpha virt. eigenvalues --   -0.13874  -0.12409  -0.11710  -0.11262  -0.10916
 Alpha virt. eigenvalues --   -0.09607  -0.08264  -0.07916  -0.07193  -0.06935
 Alpha virt. eigenvalues --   -0.06645  -0.05327  -0.04732  -0.04526  -0.04062
 Alpha virt. eigenvalues --   -0.03758  -0.03532  -0.03301  -0.02577  -0.02233
 Alpha virt. eigenvalues --   -0.01155  -0.00784  -0.00280   0.00132   0.00445
 Alpha virt. eigenvalues --    0.01529   0.02084   0.02133   0.02260   0.02467
 Alpha virt. eigenvalues --    0.02566   0.02803   0.03447   0.03880   0.04171
 Alpha virt. eigenvalues --    0.04526   0.05130   0.05249   0.05371   0.06066
 Alpha virt. eigenvalues --    0.06663   0.07798   0.08070   0.08645   0.09352
 Alpha virt. eigenvalues --    0.09836   0.10249   0.10536   0.11043   0.11597
 Alpha virt. eigenvalues --    0.12188   0.12537   0.12638   0.13159   0.13695
 Alpha virt. eigenvalues --    0.13860   0.14255   0.15095   0.15328   0.15935
 Alpha virt. eigenvalues --    0.16026   0.16505   0.17404   0.17720   0.18659
 Alpha virt. eigenvalues --    0.19551   0.20630   0.21320   0.22671   0.23505
 Alpha virt. eigenvalues --    0.23578   0.23947   0.24565   0.25435   0.25638
 Alpha virt. eigenvalues --    0.25984   0.26440   0.27218   0.27984   0.28933
 Alpha virt. eigenvalues --    0.29285   0.29743   0.30915   0.31345   0.31475
 Alpha virt. eigenvalues --    0.32577   0.32755   0.33382   0.33877   0.34569
 Alpha virt. eigenvalues --    0.35102   0.36238   0.37055   0.39617   0.40974
 Alpha virt. eigenvalues --    0.42277   0.42719   0.43774   0.45285   0.47376
 Alpha virt. eigenvalues --    0.49219   0.51317   0.52906   0.53308   0.53705
 Alpha virt. eigenvalues --    0.55479   0.60192   0.60922   0.61985   0.62661
 Alpha virt. eigenvalues --    0.64157   0.65335   0.66245   0.67456   0.68374
 Alpha virt. eigenvalues --    0.70170   0.70844   0.73789   0.73905   0.74898
 Alpha virt. eigenvalues --    0.76071   0.77451   0.82600   0.85352   0.86711
 Alpha virt. eigenvalues --    0.87153   0.88458   0.90485   0.91775   0.91962
 Alpha virt. eigenvalues --    0.92758   0.93408   0.93808   0.94123   0.94812
 Alpha virt. eigenvalues --    0.95009   0.95530   0.96078   0.96703   0.97623
 Alpha virt. eigenvalues --    0.97740   0.98397   0.99470   0.99828   1.00680
 Alpha virt. eigenvalues --    1.02489   1.04710   1.05943   1.09213   1.10374
 Alpha virt. eigenvalues --    1.10957   1.21048   1.22425   1.26932   1.29499
 Alpha virt. eigenvalues --    1.30475   1.34189   1.34969   1.37783   1.40529
 Alpha virt. eigenvalues --    1.44799   1.49092   1.54914   1.57535   8.43109
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.312668   0.327732  -0.077684  -0.011662  -0.002203   0.000411
     2  C    0.327732   5.249249   0.331359  -0.048362  -0.039069   0.002469
     3  C   -0.077684   0.331359   4.788692   0.460804   0.390035  -0.097350
     4  C   -0.011662  -0.048362   0.460804   5.458245  -0.064096  -0.197987
     5  N   -0.002203  -0.039069   0.390035  -0.064096   6.494109   0.421008
     6  C    0.000411   0.002469  -0.097350  -0.197987   0.421008   5.132884
     7  N   -0.000455   0.001053  -0.095851   0.361665  -0.082980   0.506474
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    10  C   -0.000001   0.000001   0.000003  -0.000055   0.000000   0.000034
    11  C    0.000002   0.000006   0.000006   0.000028  -0.000042  -0.000172
    12  N    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000004
    13  C    0.000000   0.000000   0.000017  -0.000026   0.000001   0.000234
    14  N    0.000000   0.000000  -0.000072  -0.000299  -0.000007  -0.000167
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000120
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000119
    17  C    0.000000   0.000000  -0.000005   0.000003  -0.000009  -0.000319
    18  C    0.000000  -0.000001  -0.000164   0.000097  -0.000148  -0.000608
    19  N    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000110
    20  C    0.000000   0.000000  -0.000002  -0.000037   0.000002   0.000590
    21  N    0.000000   0.000001   0.000073   0.000216   0.000032   0.003792
    22  H    0.373577  -0.027061   0.005749  -0.000063   0.000067  -0.000003
    23  H    0.375600  -0.038267  -0.002443   0.002745  -0.000394  -0.000049
    24  H    0.374715  -0.034579  -0.005141   0.000216   0.002650   0.000152
    25  H   -0.036110   0.377725  -0.031044  -0.000480   0.003101   0.000148
    26  H   -0.038708   0.360684  -0.017052   0.002604  -0.005628   0.000414
    27  H    0.000440  -0.002315  -0.013641   0.337141   0.002057   0.006003
    28  H    0.000165  -0.005077  -0.017922   0.011316   0.294405  -0.023606
    29  H   -0.000010  -0.000413  -0.005784   0.007660  -0.025087   0.327471
    30  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000011   0.000203   0.000002  -0.000005
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000046
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000013
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000002  -0.000012
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000018  -0.000012   0.000082   0.000043
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    45  H    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000015
    46  O    0.000000  -0.000001   0.000300   0.004248  -0.000006  -0.000125
    47  H    0.000000   0.000000  -0.000011  -0.000464   0.000000   0.000009
    48  H    0.000000  -0.000001  -0.000008  -0.000490   0.000001   0.000015
    49  Mg   0.000044  -0.001400  -0.000657   0.001920  -0.002667  -0.005391
               7          8          9         10         11         12
     1  C   -0.000455   0.000000   0.000000  -0.000001   0.000002   0.000000
     2  C    0.001053   0.000000   0.000000   0.000001   0.000006   0.000000
     3  C   -0.095851   0.000000   0.000001   0.000003   0.000006   0.000000
     4  C    0.361665   0.000000   0.000000  -0.000055   0.000028   0.000002
     5  N   -0.082980   0.000000   0.000000   0.000000  -0.000042   0.000000
     6  C    0.506474   0.000000   0.000000   0.000034  -0.000172  -0.000004
     7  N    6.610563   0.000001  -0.000002  -0.000086   0.001222  -0.000003
     8  C    0.000001   5.313096   0.327434  -0.077866  -0.012725  -0.002513
     9  C   -0.000002   0.327434   5.250063   0.330058  -0.050123  -0.037410
    10  C   -0.000086  -0.077866   0.330058   4.775860   0.468031   0.390242
    11  C    0.001222  -0.012725  -0.050123   0.468031   5.441500  -0.064479
    12  N   -0.000003  -0.002513  -0.037410   0.390242  -0.064479   6.492436
    13  C   -0.000379   0.000570   0.002440  -0.097917  -0.196327   0.424109
    14  N   -0.015773  -0.000505   0.000810  -0.095817   0.370574  -0.083925
    15  C    0.000005   0.000000   0.000000   0.000000   0.000000  -0.000002
    16  C   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000560   0.000000   0.000000  -0.000003  -0.000016  -0.000005
    18  C    0.000094   0.000001  -0.000001  -0.000269   0.000001  -0.000234
    19  N    0.000008   0.000000   0.000000   0.000000   0.000002   0.000000
    20  C   -0.000628   0.000000   0.000000   0.000000  -0.000025  -0.000002
    21  N   -0.019712   0.000000   0.000001   0.000136   0.000109   0.000065
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000073   0.000000   0.000000  -0.000001   0.000002   0.000000
    24  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000202   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000185   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.022274   0.000000   0.000000  -0.000002  -0.000304   0.000000
    28  H    0.004855   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.013220   0.000000   0.000000  -0.000005   0.000004   0.000000
    30  H    0.000000   0.375974  -0.038013  -0.002943   0.002854  -0.000323
    31  H    0.000000   0.373453  -0.026903   0.005796  -0.000048   0.000057
    32  H    0.000000   0.375195  -0.035493  -0.004647   0.000151   0.002607
    33  H    0.000000  -0.035394   0.377582  -0.030568  -0.001095   0.002964
    34  H    0.000000  -0.039093   0.360333  -0.016942   0.003089  -0.005763
    35  H   -0.000124   0.000320  -0.001780  -0.011609   0.337163   0.002083
    36  H    0.000000   0.000062  -0.004943  -0.017137   0.011221   0.294892
    37  H    0.000017  -0.000008  -0.000401  -0.005389   0.007233  -0.025239
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    39  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000045   0.000000   0.000000   0.000026   0.000100   0.000038
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000011   0.000000   0.000000   0.000000   0.000001   0.000000
    46  O   -0.014256   0.000000   0.000000   0.000044   0.002335  -0.000006
    47  H    0.000180   0.000000   0.000000   0.000000  -0.000069   0.000000
    48  H    0.000283   0.000000  -0.000001   0.000034   0.000377   0.000000
    49  Mg   0.139634  -0.000067  -0.001065  -0.000787   0.002283  -0.003348
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     3  C    0.000017  -0.000072   0.000000   0.000000  -0.000005  -0.000164
     4  C   -0.000026  -0.000299   0.000000   0.000000   0.000003   0.000097
     5  N    0.000001  -0.000007  -0.000001   0.000000  -0.000009  -0.000148
     6  C    0.000234  -0.000167  -0.000120   0.000119  -0.000319  -0.000608
     7  N   -0.000379  -0.015773   0.000005  -0.000004  -0.000560   0.000094
     8  C    0.000570  -0.000505   0.000000   0.000000   0.000000   0.000001
     9  C    0.002440   0.000810   0.000000   0.000000   0.000000  -0.000001
    10  C   -0.097917  -0.095817   0.000000   0.000000  -0.000003  -0.000269
    11  C   -0.196327   0.370574   0.000000   0.000000  -0.000016   0.000001
    12  N    0.424109  -0.083925  -0.000002   0.000000  -0.000005  -0.000234
    13  C    5.144759   0.501702  -0.000015   0.000145   0.000413   0.001279
    14  N    0.501702   6.612958  -0.000002   0.000000  -0.000328   0.001258
    15  C   -0.000015  -0.000002   5.293000   0.332187  -0.068871   0.005974
    16  C    0.000145   0.000000   0.332187   5.208351   0.342626  -0.079073
    17  C    0.000413  -0.000328  -0.068871   0.342626   4.839428   0.501946
    18  C    0.001279   0.001258   0.005974  -0.079073   0.501946   5.435621
    19  N   -0.000158   0.000009   0.003579  -0.026981   0.367615  -0.072231
    20  C    0.000650  -0.000512  -0.000552   0.003907  -0.107431  -0.182955
    21  N    0.005031  -0.019884  -0.000628   0.003847  -0.105797   0.342867
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000005   0.000061   0.000000   0.000000   0.000000   0.000003
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000019
    29  H   -0.000099  -0.000022  -0.000016  -0.000009   0.000327   0.005592
    30  H   -0.000057  -0.000071   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000129   0.000003   0.000000   0.000000   0.000000   0.000000
    33  H    0.000146   0.000191   0.000000   0.000000   0.000000   0.000000
    34  H    0.000300  -0.000183   0.000000   0.000000   0.000000   0.000000
    35  H    0.006199  -0.024141   0.000000   0.000000   0.000000  -0.000002
    36  H   -0.024022   0.004842   0.000000   0.000000   0.000001   0.000028
    37  H    0.326136  -0.013528  -0.000077   0.000017  -0.000009   0.003577
    38  H    0.000157   0.000001   0.372117  -0.032962  -0.007346   0.006449
    39  H    0.000004   0.000000   0.371931  -0.033179  -0.006894   0.005638
    40  H   -0.000001   0.000000   0.368708  -0.023656   0.003953  -0.000260
    41  H    0.000000   0.000000  -0.036105   0.367303  -0.021725   0.000678
    42  H    0.000002   0.000000  -0.036372   0.366487  -0.020431   0.000390
    43  H   -0.000049  -0.000030   0.001754  -0.002694  -0.026910   0.328398
    44  H   -0.000003   0.000000   0.000065  -0.003786  -0.016739   0.010110
    45  H   -0.000029   0.000007   0.000001  -0.000238  -0.002839   0.005382
    46  O   -0.000185  -0.011627   0.000000   0.000000   0.000024   0.000008
    47  H    0.000005   0.000168   0.000000   0.000000   0.000000   0.000003
    48  H    0.000011   0.000064   0.000000   0.000000   0.000000   0.000001
    49  Mg  -0.005181   0.137013   0.000812  -0.002181   0.001490   0.004224
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373577   0.375600   0.374715
     2  C    0.000000   0.000000   0.000001  -0.027061  -0.038267  -0.034579
     3  C    0.000000  -0.000002   0.000073   0.005749  -0.002443  -0.005141
     4  C    0.000002  -0.000037   0.000216  -0.000063   0.002745   0.000216
     5  N    0.000000   0.000002   0.000032   0.000067  -0.000394   0.002650
     6  C   -0.000110   0.000590   0.003792  -0.000003  -0.000049   0.000152
     7  N    0.000008  -0.000628  -0.019712   0.000000  -0.000073   0.000004
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000136   0.000000  -0.000001   0.000000
    11  C    0.000002  -0.000025   0.000109   0.000000   0.000002   0.000000
    12  N    0.000000  -0.000002   0.000065   0.000000   0.000000   0.000000
    13  C   -0.000158   0.000650   0.005031   0.000000   0.000000   0.000000
    14  N    0.000009  -0.000512  -0.019884   0.000000   0.000000   0.000000
    15  C    0.003579  -0.000552  -0.000628   0.000000   0.000000   0.000000
    16  C   -0.026981   0.003907   0.003847   0.000000   0.000000   0.000000
    17  C    0.367615  -0.107431  -0.105797   0.000000   0.000000   0.000000
    18  C   -0.072231  -0.182955   0.342867   0.000000   0.000000   0.000000
    19  N    6.480670   0.436555  -0.080814   0.000000   0.000000   0.000000
    20  C    0.436555   5.142882   0.506565   0.000000   0.000000   0.000000
    21  N   -0.080814   0.506565   6.643554   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.435589  -0.017910  -0.017698
    23  H    0.000000   0.000000   0.000000  -0.017910   0.498170  -0.022709
    24  H    0.000000   0.000000   0.000000  -0.017698  -0.022709   0.504914
    25  H    0.000000   0.000000   0.000000  -0.001989  -0.003181   0.002924
    26  H    0.000000   0.000000   0.000000  -0.002078   0.003159  -0.003053
    27  H    0.000000   0.000001  -0.000002   0.000001   0.000009   0.000000
    28  H    0.000000   0.000000   0.000000  -0.000026   0.000015   0.000492
    29  H    0.000003   0.000023  -0.000628   0.000000   0.000000   0.000002
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000001  -0.000004   0.000000  -0.000001   0.000000
    36  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    37  H    0.000011   0.000080  -0.000311   0.000000   0.000000   0.000000
    38  H   -0.000011   0.000011  -0.000004   0.000000   0.000000   0.000000
    39  H   -0.000014   0.000005  -0.000016   0.000000   0.000000   0.000000
    40  H   -0.000068   0.000004  -0.000006   0.000000   0.000000   0.000000
    41  H   -0.003750   0.000495  -0.000093   0.000000   0.000000   0.000000
    42  H   -0.003626   0.000464  -0.000089   0.000000   0.000000   0.000000
    43  H    0.001958   0.007477  -0.021138   0.000000   0.000000   0.000000
    44  H    0.294731  -0.023492   0.004660   0.000000   0.000000   0.000000
    45  H   -0.021864   0.330263  -0.016349   0.000000   0.000000   0.000000
    46  O    0.000000   0.000271  -0.002384   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000042   0.000079   0.000000   0.000000   0.000000
    48  H    0.000000  -0.000005   0.000066   0.000000   0.000000   0.000000
    49  Mg  -0.003267  -0.013359   0.136717  -0.000008   0.000269   0.000051
              25         26         27         28         29         30
     1  C   -0.036110  -0.038708   0.000440   0.000165  -0.000010   0.000001
     2  C    0.377725   0.360684  -0.002315  -0.005077  -0.000413   0.000000
     3  C   -0.031044  -0.017052  -0.013641  -0.017922  -0.005784   0.000000
     4  C   -0.000480   0.002604   0.337141   0.011316   0.007660   0.000000
     5  N    0.003101  -0.005628   0.002057   0.294405  -0.025087   0.000000
     6  C    0.000148   0.000414   0.006003  -0.023606   0.327471   0.000000
     7  N    0.000202  -0.000185  -0.022274   0.004855  -0.013220   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.375974
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.038013
    10  C    0.000000   0.000000  -0.000002   0.000000  -0.000005  -0.002943
    11  C    0.000000   0.000000  -0.000304   0.000000   0.000004   0.002854
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000323
    13  C    0.000000   0.000000  -0.000005   0.000000  -0.000099  -0.000057
    14  N    0.000000   0.000000   0.000061   0.000000  -0.000022  -0.000071
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000016   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000009   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000327   0.000000
    18  C    0.000000   0.000000   0.000003   0.000019   0.005592   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
    20  C    0.000000   0.000000   0.000001   0.000000   0.000023   0.000000
    21  N    0.000000   0.000000  -0.000002   0.000000  -0.000628   0.000000
    22  H   -0.001989  -0.002078   0.000001  -0.000026   0.000000   0.000000
    23  H   -0.003181   0.003159   0.000009   0.000015   0.000000   0.000000
    24  H    0.002924  -0.003053   0.000000   0.000492   0.000002   0.000000
    25  H    0.481401  -0.022627   0.000902   0.000052   0.000001   0.000000
    26  H   -0.022627   0.488079   0.000055   0.000408   0.000000   0.000000
    27  H    0.000902   0.000055   0.438144  -0.000040  -0.000051   0.000000
    28  H    0.000052   0.000408  -0.000040   0.367677   0.001292   0.000000
    29  H    0.000001   0.000000  -0.000051   0.001292   0.422659   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.496199
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.017744
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.022562
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.003146
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003160
    35  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000024
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000016
    37  H    0.000000   0.000000   0.000000   0.000000   0.000004   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000  -0.000006   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000201   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000  -0.000002  -0.000652   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    46  O    0.000000   0.000000  -0.000272   0.000000  -0.000002   0.000000
    47  H    0.000000   0.000000   0.000009   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000394   0.000000   0.000000   0.000000
    49  Mg   0.000341   0.000127   0.003511   0.000847   0.004357   0.000198
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000011   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000203   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000005   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000124   0.000000
     8  C    0.373453   0.375195  -0.035394  -0.039093   0.000320   0.000062
     9  C   -0.026903  -0.035493   0.377582   0.360333  -0.001780  -0.004943
    10  C    0.005796  -0.004647  -0.030568  -0.016942  -0.011609  -0.017137
    11  C   -0.000048   0.000151  -0.001095   0.003089   0.337163   0.011221
    12  N    0.000057   0.002607   0.002964  -0.005763   0.002083   0.294892
    13  C   -0.000006   0.000129   0.000146   0.000300   0.006199  -0.024022
    14  N    0.000000   0.000003   0.000191  -0.000183  -0.024141   0.004842
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000028
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000001
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.017744  -0.022562  -0.003146   0.003160   0.000024   0.000016
    31  H    0.436234  -0.017786  -0.002023  -0.002079   0.000001  -0.000023
    32  H   -0.017786   0.504523   0.002939  -0.003064   0.000001   0.000329
    33  H   -0.002023   0.002939   0.480543  -0.023188   0.000797   0.000051
    34  H   -0.002079  -0.003064  -0.023188   0.491694   0.000067   0.000509
    35  H    0.000001   0.000001   0.000797   0.000067   0.447753  -0.000043
    36  H   -0.000023   0.000329   0.000051   0.000509  -0.000043   0.366427
    37  H    0.000000   0.000002   0.000001  -0.000001  -0.000058   0.001195
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000004
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000365   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000948   0.000000
    49  Mg  -0.000006   0.000048   0.000227   0.000111   0.001986   0.000885
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
     6  C   -0.000046   0.000013  -0.000012  -0.000001   0.000004   0.000000
     7  N    0.000017   0.000000   0.000002   0.000000   0.000000   0.000000
     8  C   -0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000401   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.005389   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.007233   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.025239  -0.000003   0.000000   0.000000   0.000000   0.000000
    13  C    0.326136   0.000157   0.000004  -0.000001   0.000000   0.000002
    14  N   -0.013528   0.000001   0.000000   0.000000   0.000000   0.000000
    15  C   -0.000077   0.372117   0.371931   0.368708  -0.036105  -0.036372
    16  C    0.000017  -0.032962  -0.033179  -0.023656   0.367303   0.366487
    17  C   -0.000009  -0.007346  -0.006894   0.003953  -0.021725  -0.020431
    18  C    0.003577   0.006449   0.005638  -0.000260   0.000678   0.000390
    19  N    0.000011  -0.000011  -0.000014  -0.000068  -0.003750  -0.003626
    20  C    0.000080   0.000011   0.000005   0.000004   0.000495   0.000464
    21  N   -0.000311  -0.000004  -0.000016  -0.000006  -0.000093  -0.000089
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000004  -0.000006   0.000201   0.000000  -0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000058   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.001195   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.411595  -0.000023   0.000001   0.000000   0.000000   0.000000
    38  H   -0.000023   0.509697  -0.026169  -0.018400   0.003075  -0.003583
    39  H    0.000001  -0.026169   0.512408  -0.018030  -0.003623   0.003075
    40  H    0.000000  -0.018400  -0.018030   0.437775  -0.001487  -0.001407
    41  H    0.000000   0.003075  -0.003623  -0.001487   0.481774  -0.028384
    42  H    0.000000  -0.003583   0.003075  -0.001407  -0.028384   0.479410
    43  H   -0.001463   0.000046   0.000211   0.000009   0.000091   0.000120
    44  H    0.000000   0.000001   0.000001  -0.000002   0.000199   0.000133
    45  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mg   0.004914   0.000333   0.000355  -0.000014   0.000103   0.000108
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000001
     3  C    0.000018   0.000000   0.000000   0.000300  -0.000011  -0.000008
     4  C   -0.000012   0.000000   0.000001   0.004248  -0.000464  -0.000490
     5  N    0.000082   0.000000   0.000000  -0.000006   0.000000   0.000001
     6  C    0.000043  -0.000002  -0.000015  -0.000125   0.000009   0.000015
     7  N    0.000045   0.000000   0.000011  -0.014256   0.000180   0.000283
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    10  C    0.000026   0.000000   0.000000   0.000044   0.000000   0.000034
    11  C    0.000100   0.000000   0.000001   0.002335  -0.000069   0.000377
    12  N    0.000038   0.000000   0.000000  -0.000006   0.000000   0.000000
    13  C   -0.000049  -0.000003  -0.000029  -0.000185   0.000005   0.000011
    14  N   -0.000030   0.000000   0.000007  -0.011627   0.000168   0.000064
    15  C    0.001754   0.000065   0.000001   0.000000   0.000000   0.000000
    16  C   -0.002694  -0.003786  -0.000238   0.000000   0.000000   0.000000
    17  C   -0.026910  -0.016739  -0.002839   0.000024   0.000000   0.000000
    18  C    0.328398   0.010110   0.005382   0.000008   0.000003   0.000001
    19  N    0.001958   0.294731  -0.021864   0.000000   0.000000   0.000000
    20  C    0.007477  -0.023492   0.330263   0.000271  -0.000042  -0.000005
    21  N   -0.021138   0.004660  -0.016349  -0.002384   0.000079   0.000066
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000  -0.000272   0.000009   0.000394
    28  H   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000652   0.000000   0.000001  -0.000002   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000000  -0.000365  -0.000002   0.000948
    36  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.001463   0.000000   0.000004   0.000004   0.000000   0.000000
    38  H    0.000046   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000211   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000009  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000091   0.000199   0.000000   0.000000   0.000000   0.000000
    42  H    0.000120   0.000133   0.000000   0.000000   0.000000   0.000000
    43  H    0.419291  -0.000046  -0.000073  -0.000005   0.000000   0.000000
    44  H   -0.000046   0.361682   0.001338   0.000000   0.000000   0.000000
    45  H   -0.000073   0.001338   0.417927  -0.000010   0.000004   0.000000
    46  O   -0.000005   0.000000  -0.000010   8.226350   0.265815   0.245359
    47  H    0.000000   0.000000   0.000004   0.265815   0.266978  -0.013990
    48  H    0.000000   0.000000   0.000000   0.245359  -0.013990   0.279830
    49  Mg  -0.002031   0.000833   0.004609   0.112625  -0.000320  -0.000391
              49
     1  C    0.000044
     2  C   -0.001400
     3  C   -0.000657
     4  C    0.001920
     5  N   -0.002667
     6  C   -0.005391
     7  N    0.139634
     8  C   -0.000067
     9  C   -0.001065
    10  C   -0.000787
    11  C    0.002283
    12  N   -0.003348
    13  C   -0.005181
    14  N    0.137013
    15  C    0.000812
    16  C   -0.002181
    17  C    0.001490
    18  C    0.004224
    19  N   -0.003267
    20  C   -0.013359
    21  N    0.136717
    22  H   -0.000008
    23  H    0.000269
    24  H    0.000051
    25  H    0.000341
    26  H    0.000127
    27  H    0.003511
    28  H    0.000847
    29  H    0.004357
    30  H    0.000198
    31  H   -0.000006
    32  H    0.000048
    33  H    0.000227
    34  H    0.000111
    35  H    0.001986
    36  H    0.000885
    37  H    0.004914
    38  H    0.000333
    39  H    0.000355
    40  H   -0.000014
    41  H    0.000103
    42  H    0.000108
    43  H   -0.002031
    44  H    0.000833
    45  H    0.004609
    46  O    0.112625
    47  H   -0.000320
    48  H   -0.000391
    49  Mg   0.213221
 Mulliken charges:
               1
     1  C   -0.598521
     2  C   -0.453734
     3  C    0.387766
     4  C   -0.325084
     5  N   -0.385213
     6  C   -0.076193
     7  N   -0.359756
     8  C   -0.597933
     9  C   -0.452589
    10  C    0.391781
    11  C   -0.322869
    12  N   -0.386235
    13  C   -0.089983
    14  N   -0.362771
    15  C   -0.607371
    16  C   -0.420228
    17  C    0.328411
    18  C   -0.323690
    19  N   -0.372250
    20  C   -0.101204
    21  N   -0.379951
    22  H    0.251854
    23  H    0.205060
    24  H    0.197060
    25  H    0.228634
    26  H    0.233802
    27  H    0.250175
    28  H    0.365129
    29  H    0.276406
    30  H    0.206433
    31  H    0.251077
    32  H    0.197624
    33  H    0.229975
    34  H    0.231051
    35  H    0.240571
    36  H    0.365713
    37  H    0.291763
    38  H    0.196605
    39  H    0.194107
    40  H    0.252882
    41  H    0.241447
    42  H    0.243702
    43  H    0.295401
    44  H    0.370315
    45  H    0.281868
    46  O   -0.828138
    47  H    0.481648
    48  H    0.487504
    49  Mg   1.267946
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.055453
     2  C    0.008702
     3  C    0.387766
     4  C   -0.074909
     5  N   -0.020084
     6  C    0.200213
     7  N   -0.359756
     8  C    0.057202
     9  C    0.008437
    10  C    0.391781
    11  C   -0.082297
    12  N   -0.020522
    13  C    0.201780
    14  N   -0.362771
    15  C    0.036223
    16  C    0.064921
    17  C    0.328411
    18  C   -0.028289
    19  N   -0.001935
    20  C    0.180665
    21  N   -0.379951
    46  O    0.141014
    49  Mg   1.267946
 Electronic spatial extent (au):  <R**2>=           9773.1219
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.3930    Y=             -1.1029    Z=              5.0271  Tot=              5.6758
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -37.7105   YY=            -69.4524   ZZ=            -77.8568
   XY=              0.4973   XZ=              2.4773   YZ=             -4.2650
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             23.9627   YY=             -7.7792   ZZ=            -16.1835
   XY=              0.4973   XZ=              2.4773   YZ=             -4.2650
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -205.6760  YYY=             96.0506  ZZZ=            154.4969  XYY=            108.5846
  XXY=            -74.1911  XXZ=             14.6195  XZZ=             -6.9823  YZZ=            -58.5509
  YYZ=            -66.8851  XYZ=             24.5745
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4245.4696 YYYY=          -3552.5235 ZZZZ=          -1112.5522 XXXY=            114.0693
 XXXZ=            -72.9117 YYYX=            -25.4633 YYYZ=            -28.6362 ZZZX=            103.9445
 ZZZY=           -100.0909 XXYY=          -1378.2872 XXZZ=          -1034.2543 YYZZ=           -943.0451
 XXYZ=            -20.4191 YYXZ=           -121.2330 ZZXY=              1.1130
 N-N= 1.791507044246D+03 E-N=-5.850126763607D+03  KE= 9.852231180143D+02
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12405 LenP2D=   48174.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000061259   -0.001118568    0.000286512
      3        6          -0.002750222   -0.002013388    0.003199334
      4        6           0.000178729   -0.001623570    0.004551672
      5        7          -0.001462001    0.003614613   -0.007730885
      6        6          -0.001551456   -0.002497420    0.002264912
      7        7          -0.000060936    0.006521333   -0.011660427
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000984396    0.001060131   -0.000874057
     10        6          -0.002317673    0.003926426    0.002172942
     11        6           0.002748062    0.003019839   -0.000966646
     12        7          -0.002471476   -0.007287284   -0.003437764
     13        6           0.000500181    0.004680563    0.001789003
     14        7          -0.001197410   -0.009800508   -0.008268189
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000221820    0.000137829    0.000859910
     17        6           0.001573810   -0.000228266   -0.000464845
     18        6          -0.000443844    0.000532150    0.002721005
     19        7          -0.005200503    0.000378968   -0.000936247
     20        6           0.008090638   -0.001190204   -0.000735354
     21        7          -0.011127679   -0.000190929   -0.004361779
     22        1           0.000879167    0.000246240   -0.000430004
     23        1          -0.000763232    0.001707843   -0.000135860
     24        1          -0.000682627   -0.000057534   -0.000339618
     25        1          -0.000844455   -0.001031296    0.000279925
     26        1          -0.000024008    0.000673596   -0.000564924
     27        1           0.001038906   -0.000791020    0.003085594
     28        1           0.000073103   -0.000810258    0.001437380
     29        1           0.000108535    0.000117081   -0.000215891
     30        1          -0.000351277    0.000105667    0.000516605
     31        1           0.000596799   -0.000380332   -0.000686771
     32        1          -0.000478810    0.000214027    0.000031833
     33        1          -0.000391316    0.000448439    0.000181548
     34        1           0.000120814   -0.000639237   -0.000045447
     35        1          -0.001682588    0.001296079    0.005129911
     36        1           0.000414101    0.001258333    0.000994631
     37        1           0.000182012   -0.000146942    0.000197041
     38        1           0.000304196    0.000426062    0.000272449
     39        1           0.000204079   -0.000346483    0.000493850
     40        1          -0.000447574   -0.000036427   -0.000388859
     41        1          -0.000142175    0.000247605   -0.000370931
     42        1          -0.000206379   -0.000351927   -0.000274421
     43        1           0.000717799    0.000271431    0.000654120
     44        1           0.001283994   -0.000205997   -0.000423339
     45        1           0.001355028   -0.000129495   -0.000472533
     46        8          -0.068769225    0.018941505    0.017441743
     47        1          -0.006500067    0.000110937   -0.008242265
     48        1           0.062637135   -0.022132810   -0.024479014
     49       12           0.025902411    0.005171667    0.025860825
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.068769225 RMS     0.009337810

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.069838093 RMS     0.004776915
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00817   0.00931   0.01077   0.01204   0.01373
     Eigenvalues ---    0.01438   0.01444   0.01587   0.01684   0.01699
     Eigenvalues ---    0.01839   0.01863   0.01868   0.01906   0.01930
     Eigenvalues ---    0.01938   0.02010   0.02125   0.02135   0.02159
     Eigenvalues ---    0.02276   0.02283   0.02287   0.03221   0.03436
     Eigenvalues ---    0.03905   0.04032   0.04112   0.04742   0.04877
     Eigenvalues ---    0.05315   0.05346   0.05371   0.05382   0.05402
     Eigenvalues ---    0.05492   0.05514   0.05530   0.05550   0.06766
     Eigenvalues ---    0.09280   0.09319   0.09334   0.10674   0.11768
     Eigenvalues ---    0.12231   0.12311   0.12790   0.12825   0.12835
     Eigenvalues ---    0.14500   0.15951   0.15990   0.15993   0.15995
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.18828   0.19882   0.20713   0.22158
     Eigenvalues ---    0.22711   0.22735   0.22783   0.22942   0.23311
     Eigenvalues ---    0.23555   0.23700   0.23875   0.24731   0.24863
     Eigenvalues ---    0.24963   0.27343   0.27426   0.28007   0.31819
     Eigenvalues ---    0.31975   0.32103   0.33709   0.33716   0.33759
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34390   0.35697   0.35994   0.35996
     Eigenvalues ---    0.36195   0.36316   0.36339   0.36358   0.39349
     Eigenvalues ---    0.39818   0.40177   0.42775   0.42803   0.43016
     Eigenvalues ---    0.45256   0.45414   0.45424   0.45571   0.45583
     Eigenvalues ---    0.45612   0.49452   0.49584   0.49723   0.53006
     Eigenvalues ---    0.54231   0.54400   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.10435824D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05863397 RMS(Int)=  0.00153685
 Iteration  2 RMS(Cart)=  0.00201778 RMS(Int)=  0.00020035
 Iteration  3 RMS(Cart)=  0.00001130 RMS(Int)=  0.00020011
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00020011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00079   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00119   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00150   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00080   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00106   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00098   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00008   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00015   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00039   0.00000   0.00000   0.00000   4.60240
    R1        2.93520   0.00072   0.00000   0.00164   0.00181   2.93701
    R2        2.07183  -0.00098   0.00000  -0.00271  -0.00266   2.06916
    R3        2.06677   0.00180   0.00000   0.00492   0.00477   2.07155
    R4        2.07596  -0.00069   0.00000  -0.00192  -0.00191   2.07405
    R5        2.83628   0.00103   0.00000   0.00305   0.00301   2.83928
    R6        2.06903   0.00042   0.00000   0.00116   0.00116   2.07020
    R7        2.07738  -0.00081   0.00000  -0.00225  -0.00225   2.07513
    R8        2.61666   0.00091   0.00000   0.00255   0.00244   2.61910
    R9        2.65399  -0.00377   0.00000  -0.00918  -0.00915   2.64484
   R10        2.65914   0.00490   0.00000   0.01190   0.01183   2.67096
   R11        2.04559  -0.00313   0.00000  -0.00827  -0.00827   2.03731
   R12        2.58824  -0.00191   0.00000  -0.00461  -0.00457   2.58367
   R13        1.91304   0.00163   0.00000   0.00343   0.00343   1.91647
   R14        2.53984   0.00012   0.00000   0.00054   0.00054   2.54038
   R15        2.03555   0.00006   0.00000   0.00015   0.00015   2.03570
   R16        3.94638  -0.00290   0.00000  -0.01899  -0.01909   3.92729
   R17        2.93407   0.00091   0.00000   0.00290   0.00294   2.93702
   R18        2.07168   0.00011   0.00000   0.00030   0.00012   2.07180
   R19        2.07148  -0.00091   0.00000  -0.00250  -0.00241   2.06907
   R20        2.07489  -0.00034   0.00000  -0.00095  -0.00089   2.07400
   R21        2.83680   0.00037   0.00000   0.00276   0.00266   2.83946
   R22        2.06986   0.00016   0.00000   0.00045   0.00045   2.07031
   R23        2.07699  -0.00058   0.00000  -0.00161  -0.00161   2.07538
   R24        2.61656  -0.00002   0.00000   0.00080   0.00063   2.61719
   R25        2.65338  -0.00237   0.00000  -0.00600  -0.00597   2.64742
   R26        2.65675   0.00564   0.00000   0.01392   0.01384   2.67058
   R27        2.04088  -0.00083   0.00000  -0.00219  -0.00219   2.03870
   R28        2.58794  -0.00186   0.00000  -0.00382  -0.00379   2.58415
   R29        1.91318   0.00160   0.00000   0.00335   0.00335   1.91653
   R30        2.53812   0.00206   0.00000   0.00411   0.00409   2.54221
   R31        2.03590   0.00017   0.00000   0.00045   0.00045   2.03635
   R32        3.94348  -0.00319   0.00000  -0.01805  -0.01821   3.92527
   R33        2.92092  -0.00001   0.00000  -0.00043  -0.00045   2.92047
   R34        2.07291   0.00023   0.00000   0.00062   0.00061   2.07352
   R35        2.07294   0.00028   0.00000   0.00078   0.00083   2.07377
   R36        2.06931  -0.00059   0.00000  -0.00163  -0.00166   2.06765
   R37        2.84304   0.00016   0.00000   0.00072   0.00075   2.84379
   R38        2.07812  -0.00031   0.00000  -0.00086  -0.00086   2.07726
   R39        2.07824  -0.00030   0.00000  -0.00083  -0.00083   2.07741
   R40        2.61368   0.00110   0.00000   0.00283   0.00287   2.61656
   R41        2.65250  -0.00031   0.00000  -0.00196  -0.00198   2.65052
   R42        2.65707   0.00372   0.00000   0.00946   0.00950   2.66656
   R43        2.03525   0.00023   0.00000   0.00060   0.00060   2.03585
   R44        2.59435  -0.00380   0.00000  -0.00819  -0.00821   2.58614
   R45        1.91486   0.00135   0.00000   0.00285   0.00285   1.91771
   R46        2.53274   0.00644   0.00000   0.01135   0.01135   2.54410
   R47        2.03778   0.00032   0.00000   0.00083   0.00083   2.03861
   R48        3.95513  -0.00383   0.00000  -0.02599  -0.02595   3.92918
   R49        1.83648   0.00620   0.00000   0.01125   0.01125   1.84772
   R50        2.04090  -0.06984   0.00000  -0.18331  -0.18331   1.85760
   R51        3.61811   0.02002   0.00000   0.09565   0.09565   3.71376
    A1        1.92231  -0.00060   0.00000  -0.00421  -0.00429   1.91802
    A2        1.93508   0.00078   0.00000   0.00497   0.00499   1.94008
    A3        1.94909   0.00036   0.00000   0.00224   0.00217   1.95125
    A4        1.88812  -0.00017   0.00000  -0.00144  -0.00137   1.88675
    A5        1.87765  -0.00006   0.00000  -0.00157  -0.00160   1.87604
    A6        1.88953  -0.00034   0.00000  -0.00023  -0.00015   1.88938
    A7        1.95477  -0.00046   0.00000  -0.00017  -0.00039   1.95438
    A8        1.91177  -0.00012   0.00000   0.00197   0.00193   1.91370
    A9        1.91538   0.00031   0.00000  -0.00225  -0.00212   1.91326
   A10        1.88245   0.00103   0.00000   0.01025   0.01029   1.89274
   A11        1.93275  -0.00034   0.00000  -0.00535  -0.00530   1.92746
   A12        1.86415  -0.00041   0.00000  -0.00437  -0.00437   1.85977
   A13        2.28910   0.00388   0.00000   0.01658   0.01648   2.30558
   A14        2.15527  -0.00030   0.00000  -0.00151  -0.00141   2.15385
   A15        1.83530  -0.00356   0.00000  -0.01473  -0.01474   1.82056
   A16        1.90900   0.00344   0.00000   0.01569   0.01566   1.92466
   A17        2.23143  -0.00289   0.00000  -0.01440  -0.01439   2.21704
   A18        2.14256  -0.00054   0.00000  -0.00139  -0.00138   2.14118
   A19        1.90030   0.00368   0.00000   0.01158   0.01155   1.91185
   A20        2.18869  -0.00206   0.00000  -0.00703  -0.00702   2.18167
   A21        2.19412  -0.00161   0.00000  -0.00456  -0.00455   2.18957
   A22        1.91479   0.00167   0.00000   0.00607   0.00601   1.92080
   A23        2.16234  -0.00058   0.00000  -0.00167  -0.00166   2.16069
   A24        2.20581  -0.00110   0.00000  -0.00456  -0.00455   2.20126
   A25        1.86521  -0.00522   0.00000  -0.01841  -0.01834   1.84687
   A26        2.08466   0.00874   0.00000   0.03451   0.03425   2.11891
   A27        2.31875  -0.00360   0.00000  -0.01683  -0.01665   2.30210
   A28        1.93328   0.00089   0.00000   0.00584   0.00592   1.93919
   A29        1.92502  -0.00086   0.00000  -0.00611  -0.00618   1.91884
   A30        1.94900   0.00027   0.00000   0.00190   0.00183   1.95083
   A31        1.88833  -0.00014   0.00000  -0.00161  -0.00154   1.88679
   A32        1.88658  -0.00020   0.00000   0.00144   0.00150   1.88808
   A33        1.87959   0.00003   0.00000  -0.00163  -0.00173   1.87786
   A34        1.95609  -0.00106   0.00000   0.00125   0.00098   1.95707
   A35        1.91112  -0.00006   0.00000  -0.00065  -0.00068   1.91043
   A36        1.91584   0.00059   0.00000  -0.00047  -0.00027   1.91556
   A37        1.89025   0.00084   0.00000   0.00499   0.00506   1.89531
   A38        1.92865  -0.00005   0.00000  -0.00404  -0.00397   1.92468
   A39        1.85912  -0.00022   0.00000  -0.00112  -0.00115   1.85797
   A40        2.29997   0.00136   0.00000   0.00703   0.00674   2.30671
   A41        2.14717   0.00121   0.00000   0.00518   0.00537   2.15255
   A42        1.83334  -0.00261   0.00000  -0.01288  -0.01283   1.82052
   A43        1.91064   0.00264   0.00000   0.01345   0.01336   1.92400
   A44        2.24997  -0.00516   0.00000  -0.02725  -0.02754   2.22243
   A45        2.12072   0.00265   0.00000   0.01597   0.01571   2.13644
   A46        1.90109   0.00365   0.00000   0.01221   0.01215   1.91324
   A47        2.18855  -0.00208   0.00000  -0.00741  -0.00740   2.18115
   A48        2.19327  -0.00156   0.00000  -0.00458  -0.00457   2.18869
   A49        1.91460   0.00067   0.00000   0.00287   0.00278   1.91737
   A50        2.16615  -0.00030   0.00000  -0.00128  -0.00122   2.16492
   A51        2.20212  -0.00036   0.00000  -0.00160  -0.00156   2.20056
   A52        1.86494  -0.00435   0.00000  -0.01540  -0.01531   1.84963
   A53        2.12916   0.00568   0.00000   0.02112   0.02056   2.14971
   A54        2.28637  -0.00142   0.00000  -0.00724  -0.00699   2.27938
   A55        1.94392   0.00028   0.00000   0.00219   0.00220   1.94612
   A56        1.94267   0.00033   0.00000   0.00252   0.00249   1.94517
   A57        1.92037  -0.00024   0.00000  -0.00267  -0.00265   1.91772
   A58        1.89654   0.00007   0.00000   0.00283   0.00279   1.89933
   A59        1.87881  -0.00023   0.00000  -0.00256  -0.00254   1.87627
   A60        1.87922  -0.00024   0.00000  -0.00259  -0.00260   1.87662
   A61        1.95429   0.00129   0.00000   0.00706   0.00714   1.96143
   A62        1.90911  -0.00001   0.00000   0.00037   0.00038   1.90949
   A63        1.90936  -0.00019   0.00000   0.00090   0.00085   1.91021
   A64        1.91471  -0.00059   0.00000  -0.00347  -0.00350   1.91121
   A65        1.91618  -0.00063   0.00000  -0.00375  -0.00378   1.91240
   A66        1.85766   0.00007   0.00000  -0.00154  -0.00154   1.85612
   A67        2.28160   0.00059   0.00000   0.00468   0.00476   2.28636
   A68        2.17618  -0.00116   0.00000  -0.00503  -0.00510   2.17108
   A69        1.82541   0.00058   0.00000   0.00035   0.00034   1.82575
   A70        1.92095  -0.00045   0.00000  -0.00055  -0.00056   1.92039
   A71        2.23693  -0.00076   0.00000  -0.00515  -0.00515   2.23179
   A72        2.12528   0.00121   0.00000   0.00569   0.00570   2.13097
   A73        1.90372   0.00178   0.00000   0.00430   0.00431   1.90803
   A74        2.19236  -0.00107   0.00000  -0.00314  -0.00315   2.18921
   A75        2.18710  -0.00071   0.00000  -0.00116  -0.00116   2.18594
   A76        1.91568   0.00031   0.00000   0.00163   0.00165   1.91733
   A77        2.16702  -0.00158   0.00000  -0.00868  -0.00869   2.15833
   A78        2.20049   0.00127   0.00000   0.00705   0.00704   2.20752
   A79        1.85901  -0.00222   0.00000  -0.00573  -0.00574   1.85327
   A80        2.05464  -0.00130   0.00000  -0.00358  -0.00347   2.05117
   A81        2.36697   0.00355   0.00000   0.00938   0.00928   2.37624
   A82        1.97319  -0.01258   0.00000  -0.06397  -0.06545   1.90774
   A83        2.25524   0.00365   0.00000   0.02535   0.02392   2.27916
   A84        2.00578   0.01086   0.00000   0.06528   0.06383   2.06962
   A85        1.87549  -0.00198   0.00000   0.00231   0.00147   1.87696
   A86        1.78300   0.00311   0.00000   0.01757   0.01765   1.80065
   A87        1.86664   0.00010   0.00000  -0.00280  -0.00271   1.86393
   A88        1.76333   0.00297   0.00000   0.02497   0.02496   1.78829
   A89        1.85686   0.00012   0.00000  -0.00801  -0.00775   1.84911
   A90        2.28854  -0.00432   0.00000  -0.02885  -0.02895   2.25959
    D1        3.11067   0.00054   0.00000   0.00863   0.00866   3.11932
    D2        1.02287  -0.00037   0.00000  -0.00542  -0.00532   1.01755
    D3       -1.01843   0.00001   0.00000   0.00002   0.00008  -1.01836
    D4        1.02143   0.00064   0.00000   0.00997   0.00996   1.03139
    D5       -1.06637  -0.00027   0.00000  -0.00407  -0.00402  -1.07038
    D6       -3.10767   0.00011   0.00000   0.00137   0.00138  -3.10629
    D7       -1.08738   0.00029   0.00000   0.00531   0.00519  -1.08219
    D8        3.10801  -0.00062   0.00000  -0.00874  -0.00878   3.09923
    D9        1.06670  -0.00024   0.00000  -0.00329  -0.00338   1.06332
   D10       -1.80692  -0.00013   0.00000  -0.01297  -0.01283  -1.81976
   D11        1.23059  -0.00024   0.00000  -0.00890  -0.00882   1.22177
   D12        0.29798   0.00012   0.00000  -0.00387  -0.00381   0.29417
   D13       -2.94769   0.00001   0.00000   0.00020   0.00020  -2.94749
   D14        2.33199   0.00004   0.00000  -0.00607  -0.00601   2.32598
   D15       -0.91368  -0.00007   0.00000  -0.00200  -0.00200  -0.91568
   D16        3.03554  -0.00003   0.00000   0.01130   0.01116   3.04670
   D17       -0.12740   0.00035   0.00000   0.00622   0.00627  -0.12113
   D18       -0.01617   0.00000   0.00000   0.00752   0.00744  -0.00872
   D19        3.10408   0.00038   0.00000   0.00244   0.00255   3.10663
   D20       -3.05221  -0.00019   0.00000  -0.00627  -0.00608  -3.05829
   D21        0.10184  -0.00016   0.00000  -0.00510  -0.00501   0.09683
   D22        0.00825   0.00007   0.00000  -0.00160  -0.00152   0.00673
   D23       -3.12088   0.00010   0.00000  -0.00043  -0.00046  -3.12134
   D24        0.01836  -0.00009   0.00000  -0.01091  -0.01078   0.00758
   D25       -2.96356   0.00090   0.00000  -0.00456  -0.00427  -2.96783
   D26       -3.10319  -0.00042   0.00000  -0.00594  -0.00594  -3.10913
   D27        0.19807   0.00058   0.00000   0.00041   0.00058   0.19865
   D28        0.00304  -0.00013   0.00000  -0.00528  -0.00532  -0.00227
   D29       -3.11624   0.00014   0.00000   0.00272   0.00260  -3.11364
   D30        3.13212  -0.00016   0.00000  -0.00647  -0.00640   3.12572
   D31        0.01284   0.00011   0.00000   0.00152   0.00151   0.01435
   D32       -0.01294   0.00016   0.00000   0.00995   0.00979  -0.00315
   D33        2.93864   0.00057   0.00000   0.00912   0.00896   2.94760
   D34        3.10564  -0.00010   0.00000   0.00176   0.00170   3.10734
   D35       -0.22596   0.00030   0.00000   0.00092   0.00086  -0.22510
   D36        1.63405  -0.00323   0.00000  -0.05532  -0.05551   1.57854
   D37       -2.80189   0.00060   0.00000  -0.02046  -0.02057  -2.82246
   D38       -0.35382  -0.00248   0.00000  -0.04586  -0.04601  -0.39984
   D39       -1.29847  -0.00230   0.00000  -0.04908  -0.04908  -1.34756
   D40        0.54877   0.00154   0.00000  -0.01422  -0.01414   0.53463
   D41        2.99684  -0.00155   0.00000  -0.03962  -0.03958   2.95725
   D42       -1.02887  -0.00048   0.00000  -0.00726  -0.00723  -1.03610
   D43        1.06913  -0.00014   0.00000  -0.00061  -0.00068   1.06845
   D44        3.10424  -0.00010   0.00000  -0.00260  -0.00262   3.10162
   D45       -3.11897  -0.00031   0.00000  -0.00504  -0.00508  -3.12405
   D46       -1.02097   0.00002   0.00000   0.00161   0.00147  -1.01950
   D47        1.01414   0.00006   0.00000  -0.00039  -0.00047   1.01367
   D48        1.07489   0.00005   0.00000  -0.00014   0.00002   1.07491
   D49       -3.11030   0.00039   0.00000   0.00651   0.00657  -3.10373
   D50       -1.07519   0.00043   0.00000   0.00451   0.00463  -1.07056
   D51        1.76300  -0.00054   0.00000  -0.00338  -0.00356   1.75944
   D52       -1.28731   0.00024   0.00000   0.00862   0.00846  -1.27884
   D53       -0.34711  -0.00036   0.00000  -0.00671  -0.00675  -0.35385
   D54        2.88577   0.00042   0.00000   0.00529   0.00528   2.89105
   D55       -2.37735  -0.00056   0.00000  -0.00602  -0.00609  -2.38344
   D56        0.85553   0.00022   0.00000   0.00597   0.00593   0.86146
   D57       -3.04827   0.00078   0.00000   0.00162   0.00165  -3.04662
   D58        0.15897  -0.00170   0.00000  -0.03767  -0.03727   0.12171
   D59        0.01410   0.00023   0.00000  -0.00824  -0.00817   0.00593
   D60       -3.06184  -0.00225   0.00000  -0.04753  -0.04708  -3.10893
   D61        3.06591  -0.00079   0.00000  -0.00815  -0.00811   3.05779
   D62       -0.10004  -0.00015   0.00000   0.00134   0.00136  -0.09868
   D63       -0.00524  -0.00032   0.00000   0.00040   0.00041  -0.00483
   D64        3.11200   0.00032   0.00000   0.00990   0.00988   3.12188
   D65       -0.01799  -0.00002   0.00000   0.01328   0.01308  -0.00491
   D66        3.05258  -0.00126   0.00000  -0.00706  -0.00752   3.04506
   D67        3.06370   0.00189   0.00000   0.04722   0.04780   3.11150
   D68       -0.14892   0.00065   0.00000   0.02688   0.02721  -0.12171
   D69       -0.00594   0.00031   0.00000   0.00799   0.00791   0.00197
   D70        3.10993   0.00056   0.00000   0.00762   0.00770   3.11763
   D71       -3.12309  -0.00033   0.00000  -0.00149  -0.00157  -3.12466
   D72       -0.00722  -0.00007   0.00000  -0.00186  -0.00178  -0.00900
   D73        0.01448  -0.00021   0.00000  -0.01305  -0.01275   0.00174
   D74       -3.04727   0.00080   0.00000   0.00826   0.00845  -3.03882
   D75       -3.10073  -0.00048   0.00000  -0.01268  -0.01254  -3.11327
   D76        0.12070   0.00053   0.00000   0.00863   0.00866   0.12936
   D77       -1.18104   0.00434   0.00000   0.08120   0.08148  -1.09956
   D78       -3.04215   0.00039   0.00000   0.05172   0.05179  -2.99035
   D79        0.81338   0.00359   0.00000   0.07523   0.07538   0.88876
   D80        1.87043   0.00276   0.00000   0.05551   0.05550   1.92593
   D81        0.00933  -0.00119   0.00000   0.02603   0.02580   0.03513
   D82       -2.41833   0.00201   0.00000   0.04955   0.04939  -2.36894
   D83       -1.05774  -0.00020   0.00000  -0.00326  -0.00322  -1.06096
   D84        3.09912  -0.00030   0.00000  -0.00381  -0.00380   3.09532
   D85        1.07062  -0.00027   0.00000  -0.00268  -0.00265   1.06797
   D86        1.06172   0.00032   0.00000   0.00365   0.00366   1.06538
   D87       -1.06460   0.00022   0.00000   0.00310   0.00308  -1.06152
   D88       -3.09310   0.00025   0.00000   0.00423   0.00423  -3.08887
   D89       -3.13974   0.00007   0.00000   0.00029   0.00028  -3.13946
   D90        1.01713  -0.00003   0.00000  -0.00027  -0.00031   1.01682
   D91       -1.01138   0.00000   0.00000   0.00086   0.00085  -1.01053
   D92        0.03260  -0.00011   0.00000   0.00111   0.00107   0.03367
   D93       -3.10652  -0.00025   0.00000   0.00042   0.00037  -3.10615
   D94        2.15570   0.00032   0.00000   0.00389   0.00389   2.15959
   D95       -0.98341   0.00018   0.00000   0.00320   0.00319  -0.98023
   D96       -2.09186  -0.00030   0.00000  -0.00217  -0.00217  -2.09403
   D97        1.05221  -0.00044   0.00000  -0.00286  -0.00287   1.04934
   D98       -3.13790  -0.00026   0.00000   0.00028   0.00023  -3.13767
   D99        0.01065   0.00007   0.00000   0.00182   0.00180   0.01245
   D100       0.00159  -0.00014   0.00000   0.00086   0.00082   0.00241
   D101      -3.13305   0.00019   0.00000   0.00239   0.00239  -3.13065
   D102       3.13849   0.00026   0.00000  -0.00013  -0.00009   3.13839
   D103      -0.00168   0.00005   0.00000  -0.00087  -0.00086  -0.00254
   D104      -0.00117   0.00015   0.00000  -0.00068  -0.00065  -0.00182
   D105      -3.14134  -0.00006   0.00000  -0.00142  -0.00142   3.14043
   D106      -0.00144   0.00008   0.00000  -0.00073  -0.00070  -0.00214
   D107       3.07509   0.00052   0.00000   0.00060   0.00064   3.07573
   D108       3.13372  -0.00023   0.00000  -0.00220  -0.00221   3.13150
   D109      -0.07294   0.00020   0.00000  -0.00088  -0.00087  -0.07381
   D110       0.00032  -0.00010   0.00000   0.00025   0.00023   0.00055
   D111      -3.14001  -0.00021   0.00000  -0.00153  -0.00155  -3.14156
   D112       3.14049   0.00010   0.00000   0.00099   0.00100   3.14148
   D113       0.00016  -0.00001   0.00000  -0.00079  -0.00078  -0.00063
   D114       0.00067   0.00001   0.00000   0.00028   0.00028   0.00095
   D115      -3.05854  -0.00018   0.00000  -0.00045  -0.00049  -3.05904
   D116       3.14097   0.00012   0.00000   0.00209   0.00211  -3.14011
   D117       0.08176  -0.00007   0.00000   0.00136   0.00133   0.08309
   D118      -1.00429  -0.00020   0.00000  -0.00614  -0.00615  -1.01044
   D119       0.92906  -0.00050   0.00000   0.00901   0.00893   0.93799
   D120       3.08444  -0.00032   0.00000   0.00251   0.00242   3.08685
   D121       2.04806   0.00001   0.00000  -0.00533  -0.00530   2.04276
   D122      -2.30178  -0.00029   0.00000   0.00982   0.00978  -2.29199
   D123      -0.14640  -0.00012   0.00000   0.00332   0.00327  -0.14313
   D124      -1.55201  -0.00266   0.00000  -0.02802  -0.02849  -1.58049
   D125       2.73072  -0.00050   0.00000  -0.02559  -0.02532   2.70540
   D126       0.61124  -0.00158   0.00000  -0.03037  -0.03045   0.58079
   D127       1.23148   0.00193   0.00000   0.05493   0.05465   1.28613
   D128      -0.76897   0.00409   0.00000   0.05735   0.05781  -0.71116
   D129      -2.88846   0.00302   0.00000   0.05258   0.05268  -2.83577
         Item               Value     Threshold  Converged?
 Maximum Force            0.069838     0.000450     NO 
 RMS     Force            0.004853     0.000300     NO 
 Maximum Displacement     0.455129     0.001800     NO 
 RMS     Displacement     0.058226     0.001200     NO 
 Predicted change in Energy=-1.173910D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.768505   -3.449224    1.894880
      3          6           0       -1.536546   -2.785997    1.347279
      4          6           0       -1.312657   -2.047370    0.196100
      5          7           0       -0.323656   -2.719286    2.042472
      6          6           0        0.569556   -1.966023    1.332498
      7          7           0        0.003190   -1.531351    0.193435
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.034741    4.327979    1.151082
     10          6           0       -0.986167    3.453683    0.523521
     11          6           0       -1.056965    2.220194   -0.102254
     12          7           0        0.384907    3.736379    0.577418
     13          6           0        1.088209    2.708585    0.012631
     14          7           0        0.240431    1.756180   -0.416297
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.767478   -0.091116    1.036027
     17          6           0        4.672077   -0.207869    0.010795
     18          6           0        3.306048   -0.006674    0.114067
     19          7           0        4.875733   -0.572198   -1.328257
     20          6           0        3.673402   -0.585578   -1.981780
     21          7           0        2.686871   -0.245178   -1.131282
     22          1           0       -4.290341   -3.148347    3.433105
     23          1           0       -3.655584   -1.632246    2.765975
     24          1           0       -2.691438   -2.575313    3.924003
     25          1           0       -3.503026   -3.537221    1.086883
     26          1           0       -2.539787   -4.472021    2.222630
     27          1           0       -2.003083   -1.885466   -0.615934
     28          1           0       -0.136336   -3.172361    2.930246
     29          1           0        1.584347   -1.786162    1.646047
     30          1           0       -2.239421    3.176340    3.015651
     31          1           0       -2.832903    4.844892    3.118535
     32          1           0       -1.092573    4.527803    3.140551
     33          1           0       -3.014234    4.037542    0.755484
     34          1           0       -1.880228    5.375810    0.860708
     35          1           0       -1.946770    1.666386   -0.358037
     36          1           0        0.789276    4.582080    0.964520
     37          1           0        2.161038    2.695245   -0.087681
     38          1           0        4.711578    1.248351    2.424024
     39          1           0        4.535573   -0.484367    2.813898
     40          1           0        6.054926    0.355597    3.146306
     41          1           0        6.316323   -1.041603    1.096564
     42          1           0        6.495430    0.666472    0.712539
     43          1           0        2.745760    0.294442    0.983571
     44          1           0        5.772995   -0.792283   -1.748162
     45          1           0        3.562777   -0.835523   -3.025365
     46          8           0       -0.590288   -0.307965   -2.754888
     47          1           0       -0.515840   -0.860994   -3.557794
     48          1           0       -1.510714    0.027973   -2.675861
     49         12           0        0.612585   -0.126339   -1.211427
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554198   0.000000
     3  C    2.533934   1.502484   0.000000
     4  C    3.597944   2.640179   1.385969   0.000000
     5  N    3.231086   2.555754   1.399589   2.199702   0.000000
     6  C    4.374562   3.695782   2.260142   2.200170   1.367222
     7  N    4.585845   3.775638   2.297015   1.413413   2.221926
     8  C    6.996060   7.733817   7.142415   6.778378   7.168953
     9  C    7.361514   7.847071   7.134097   6.486791   7.306595
    10  C    7.035419   7.259992   6.317840   5.520451   6.391532
    11  C    6.262347   6.249817   5.233841   4.285615   5.434709
    12  N    7.823705   7.956922   6.842957   6.039775   6.657632
    13  C    7.621038   7.505712   6.233863   5.330752   5.964512
    14  N    6.688127   6.441387   5.186445   4.153806   5.137464
    15  C    9.117421   8.838419   7.504790   7.293234   6.320820
    16  C    9.718671   9.212900   7.791536   7.393290   6.709853
    17  C    8.958413   8.331772   6.854191   6.263797   5.949141
    18  C    7.778752   7.205737   5.718057   5.050110   4.924608
    19  N    9.588132   8.780675   7.292237   6.541863   6.557854
    20  C    8.924327   8.045317   6.562624   5.633896   6.060015
    21  N    7.767376   7.013180   5.516908   4.583237   5.025654
    22  H    1.094953   2.184639   3.473521   4.533977   4.225227
    23  H    1.096215   2.201619   2.798958   3.502270   3.578668
    24  H    1.097541   2.210656   2.831549   4.009616   3.027751
    25  H    2.181877   1.095501   2.121128   2.794792   3.419146
    26  H    2.183485   1.098110   2.148351   3.389928   2.831215
    27  H    4.014777   3.055389   2.209710   1.078100   3.253131
    28  H    3.293128   2.841997   2.148407   3.181964   1.014154
    29  H    5.241552   4.666370   3.290731   3.250110   2.160636
    30  H    5.936212   6.740487   6.231128   6.007987   6.275001
    31  H    7.513397   8.384142   7.940299   7.639047   8.041829
    32  H    7.533246   8.245811   7.543514   7.207713   7.370027
    33  H    7.086550   7.576957   7.006744   6.343061   7.385816
    34  H    8.458867   8.929714   8.183518   7.474453   8.327669
    35  H    5.698496   5.649810   4.785405   3.808037   5.256526
    36  H    8.611134   8.833189   7.735924   6.997014   7.463950
    37  H    8.325224   8.123143   6.765741   5.885532   6.326801
    38  H    9.008285   8.848663   7.514945   7.219199   6.421939
    39  H    8.214221   7.936279   6.657260   6.595275   5.403894
    40  H    9.905786   9.689977   8.410503   8.292120   7.166565
    41  H   10.029896   9.432288   8.048188   7.747500   6.913659
    42  H   10.685461  10.205752   8.765562   8.282383   7.728648
    43  H    7.114273   6.727008   5.287678   4.751310   4.430027
    44  H   10.515209   9.658587   8.184500   7.453983   7.433128
    45  H    9.421835   8.433586   6.994817   5.967937   6.658521
    46  O    6.876036   6.019342   4.885061   3.500810   5.375893
    47  H    7.444906   6.442444   5.367235   4.016730   5.903657
    48  H    6.614657   5.879168   4.909659   3.548864   5.587416
    49  Mg   6.380794   5.667670   4.270775   3.062360   4.264714
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344312   0.000000
     8  C    6.843809   6.590235   0.000000
     9  C    6.813936   6.277101   1.554203   0.000000
    10  C    5.696309   5.092971   2.536315   1.502576   0.000000
    11  C    4.714710   3.909661   3.576005   2.640010   1.384956
    12  N    5.755140   5.295482   3.261960   2.556126   1.400952
    13  C    4.884978   4.380298   4.393008   3.697475   2.262568
    14  N    4.125700   3.352002   4.577884   3.774551   2.295499
    15  C    5.286511   5.965747   8.270310   8.412294   7.233900
    16  C    5.533676   6.000938   9.072393   8.967511   7.644605
    17  C    4.654963   4.856281   8.477757   8.176526   6.759111
    18  C    3.579387   3.638656   7.287156   6.956195   5.528547
    19  N    5.250288   5.193958   9.327256   8.826862   7.348378
    20  C    4.745938   4.369955   8.810222   8.157252   6.656106
    21  N    3.676213   3.257493   7.544475   6.958202   5.469109
    22  H    5.424853   5.616452   7.726358   8.135773   7.935367
    23  H    4.474156   4.473787   6.058815   6.384300   6.166123
    24  H    4.209657   4.718899   6.923383   7.468318   7.128817
    25  H    4.372060   4.137065   8.045075   8.001334   7.451489
    26  H    4.091501   4.385420   8.707679   8.879374   8.253333
    27  H    3.228212   2.192170   6.938149   6.459895   5.553286
    28  H    2.122813   3.194138   7.627361   7.938794   7.100634
    29  H    1.077248   2.162191   7.087147   7.122184   5.943365
    30  H    6.096495   5.929297   1.096348   2.201087   2.803262
    31  H    7.820180   7.566776   1.094907   2.185208   3.475629
    32  H    6.942730   6.826385   1.097511   2.210339   2.830884
    33  H    7.015645   6.358719   2.179523   1.095562   2.123147
    34  H    7.754130   7.190368   2.185286   1.098245   2.146535
    35  H    4.731194   3.785761   3.978404   3.060923   2.212314
    36  H    6.562114   6.211807   3.345532   2.841557   2.149409
    37  H    5.126124   4.753888   5.269156   4.669573   3.294495
    38  H    5.355369   5.905183   7.382687   7.524447   6.398414
    39  H    4.485437   5.339054   8.084127   8.312199   7.158469
    40  H    6.226484   6.993106   8.981577   9.230572   8.127369
    41  H    5.825423   6.396182  10.003267   9.928527   8.594320
    42  H    6.513859   6.873796   9.458056   9.293157   7.986148
    43  H    3.157106   3.388145   6.421003   6.257049   4.911184
    44  H    6.159863   6.132428  10.292551   9.776678   8.299098
    45  H    5.406328   4.849280   9.470369   8.685429   7.189213
    46  O    4.560825   3.246768   7.230519   6.231775   5.005465
    47  H    5.129730   3.845841   8.198123   7.169799   5.957750
    48  H    4.936647   3.599480   6.831554   5.780151   4.716639
    49  Mg   3.139720   2.078235   6.415860   5.694798   4.287494
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.199947   0.000000
    13  C    2.203065   1.367472   0.000000
    14  N    1.413212   2.220255   1.345281   0.000000
    15  C    7.049077   6.232510   5.375574   5.930854   0.000000
    16  C    7.294577   6.620582   5.548083   6.005830   1.545448
    17  C    6.223359   5.853032   4.620587   4.866147   2.534596
    18  C    4.903225   4.770556   3.507382   3.575884   3.026453
    19  N    6.670640   6.508682   5.187181   5.266786   3.874829
    20  C    5.812172   6.003583   4.638147   4.440705   4.761625
    21  N    4.599268   4.906271   3.548095   3.240634   4.409918
    22  H    7.195465   8.798428   8.656332   7.707150  10.164538
    23  H    5.460848   7.066647   6.994804   6.065247   9.091611
    24  H    6.471409   7.778238   7.583148   6.796756   8.547586
    25  H    6.367502   8.263222   7.825825   6.655307   9.622514
    26  H    7.238066   8.867829   8.343114   7.313278   9.107108
    27  H    4.244461   6.223482   5.572834   4.281915   8.140439
    28  H    6.254859   7.316979   6.678137   5.969239   6.396992
    29  H    5.107248   5.751443   4.808009   4.313648   4.261027
    30  H    3.468970   3.625703   4.506667   4.465959   8.029295
    31  H    4.518460   4.247397   5.439261   5.610754   9.287877
    32  H    3.980215   3.062508   4.224837   4.702123   7.647017
    33  H    2.805240   3.417099   4.375842   4.143733   9.211753
    34  H    3.400437   2.810485   4.079821   4.385164   8.885886
    35  H    1.078833   3.255252   3.230273   2.189819   7.822044
    36  H    3.181999   1.014185   2.122602   3.192741   6.353384
    37  H    3.252910   2.163552   1.077591   2.162998   4.647547
    38  H    6.372020   5.321683   4.590849   5.321321   1.097262
    39  H    6.862585   6.328077   5.470498   5.822581   1.097391
    40  H    8.037963   7.083642   6.326512   6.961474   1.094154
    41  H    8.151188   7.634155   6.524722   6.858046   2.173846
    42  H    7.753490   6.839669   5.822211   6.448778   2.174438
    43  H    4.398665   4.193509   3.085172   3.220711   2.874518
    44  H    7.644107   7.412731   6.107674   6.235205   4.353186
    45  H    6.262907   6.631832   5.283333   4.956021   5.816575
    46  O    3.694028   5.330290   4.424487   3.227971   7.818014
    47  H    4.661254   6.248773   5.297434   4.158191   8.378296
    48  H    3.411037   5.284835   4.600877   3.340485   8.460530
    49  Mg   3.086078   4.262909   3.124312   2.077163   5.895240
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504871   0.000000
    18  C    2.629787   1.384622   0.000000
    19  N    2.572254   1.402594   2.205453   0.000000
    20  C    3.706320   2.260613   2.205143   1.368529   0.000000
    21  N    3.769762   2.290584   1.411084   2.221904   1.346278
    22  H   10.782039  10.034119   8.865170  10.645375   9.965438
    23  H    9.703706   8.886496   7.624922   9.522070   8.794927
    24  H    9.277117   8.668295   7.555353   9.426599   8.907778
    25  H    9.890423   8.892404   7.731405   9.210204   8.344459
    26  H    9.466310   8.665229   7.652396   9.099855   8.448978
    27  H    8.144342   6.911215   5.678877   7.039190   5.981449
    28  H    6.923667   6.358636   5.459162   7.072237   6.733020
    29  H    4.554547   3.833945   2.911666   4.599284   4.355076
    30  H    8.871619   8.261407   7.021609   9.140377   8.607429
    31  H   10.132501   9.566252   8.381601  10.418344   9.891169
    32  H    8.533682   8.090313   7.004923   9.033323   8.665995
    33  H    9.707882   8.812347   7.530808   9.372473   8.578480
    34  H    9.402416   8.650580   7.511729   9.263551   8.629061
    35  H    8.033794   6.888977   5.533002   7.245628   6.268510
    36  H    6.828351   6.239339   5.302271   6.965812   6.610867
    37  H    4.693926   3.839673   2.941448   4.425469   4.079051
    38  H    2.199007   2.818832   2.981023   4.173842   4.883873
    39  H    2.198422   2.820012   3.004830   4.157026   4.873614
    40  H    2.176109   3.472923   4.108775   4.719428   5.731905
    41  H    1.099237   2.139521   3.331386   2.859265   4.082793
    42  H    1.099316   2.140451   3.314128   2.884886   4.097661
    43  H    3.046668   2.215696   1.077326   3.260735   3.229282
    44  H    2.871128   2.155803   3.189185   1.014809   2.122639
    45  H    4.680786   3.292835   3.257136   2.161798   1.078786
    46  O    7.405353   5.945714   4.848002   5.655306   4.342098
    47  H    7.821509   6.330552   5.368358   5.841515   4.484353
    48  H    8.170947   6.745417   5.566516   6.554613   5.266237
    49  Mg   5.623630   4.240277   3.004330   4.287991   3.189506
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.828561   0.000000
    23  H    7.572272   1.773849   0.000000
    24  H    7.740261   1.768004   1.777634   0.000000
    25  H    7.353408   2.505164   2.543925   3.103738   0.000000
    26  H    7.512182   2.506351   3.099121   2.552482   1.758295
    27  H    4.995178   4.818831   3.772558   4.643355   2.806725
    28  H    5.747600   4.184399   3.845003   2.805809   3.855607
    29  H    3.362104   6.289760   5.360486   4.908582   5.409273
    30  H    7.291927   6.661997   5.018999   5.840457   7.098503
    31  H    8.627726   8.131109   6.538686   7.465134   8.650808
    32  H    7.437345   8.320731   6.682479   7.322869   8.664435
    33  H    7.375918   7.774001   6.049785   7.339861   7.597748
    34  H    7.511453   9.224268   7.476282   8.559334   9.062381
    35  H    5.071747   6.561001   4.853913   6.073089   5.620254
    36  H    5.594254   9.573710   7.849833   8.491301   9.184872
    37  H    3.164126   9.389557   7.791253   8.210902   8.503226
    38  H    4.355487  10.068949   8.855742   8.466108   9.600487
    39  H    4.363410   9.239965   8.271335   7.604872   8.770494
    40  H    5.477452  10.926318   9.919183   9.257102  10.523768
    41  H    4.332495  11.063413  10.127919   9.564855  10.131526
    42  H    4.328499  11.759556  10.608666  10.257739  10.852662
    43  H    2.183405   8.207297   6.918548   6.815039   7.330732
    44  H    3.194374  11.561456  10.487186  10.344045  10.080512
    45  H    2.168703  10.427485   9.288656   9.509773   8.610187
    46  O    3.657843   7.749155   6.452108   7.359571   5.802701
    47  H    4.065040   8.267496   7.102315   7.978057   6.136651
    48  H    4.481078   7.425281   6.080327   7.192316   5.553211
    49  Mg   2.079233   7.398843   6.025343   6.579261   5.818470
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.877598   0.000000
    28  H    2.822484   4.209067   0.000000
    29  H    4.955277   4.242179   2.555673   0.000000
    30  H    7.695227   6.234272   6.688517   6.412757   0.000000
    31  H    9.364477   7.741613   8.460689   8.102543   1.773942
    32  H    9.161541   7.488005   7.762160   7.018946   1.776883
    33  H    8.648137   6.163216   8.061922   7.473659   2.539756
    34  H    9.963415   7.410918   8.966347   7.994616   3.100076
    35  H    6.685174   3.561648   6.124047   5.329656   3.707745
    36  H    9.728425   7.219713   8.053086   6.453769   3.918705
    37  H    8.877218   6.213040   6.986746   4.839566   5.406123
    38  H    9.238264   8.009296   6.580367   4.426409   7.237648
    39  H    8.143200   7.515375   5.391251   3.430493   7.703377
    40  H    9.900918   9.171059   7.129158   5.179188   8.761841
    41  H    9.563812   8.535648   7.038419   4.821608   9.730092
    42  H   10.503315   8.972288   7.977166   5.568266   9.375574
    43  H    7.224365   5.464607   4.910677   2.473190   6.106285
    44  H    9.920182   7.933749   7.903953   5.482082  10.131273
    45  H    8.832150   6.155205   7.390099   5.161395   9.287326
    46  O    6.776105   3.009921   6.382130   5.126630   6.939679
    47  H    7.109795   3.451952   6.897906   5.687415   7.904491
    48  H    6.730836   2.854291   6.599962   5.616884   6.544963
    49  Mg   6.373002   3.207937   5.195439   3.444488   6.075345
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769118   0.000000
    33  H    2.503738   3.101884   0.000000
    34  H    2.507438   2.556795   1.757272   0.000000
    35  H    4.793191   4.599725   2.828743   3.905073   0.000000
    36  H    4.222444   2.877397   3.847974   2.786940   4.211457
    37  H    6.311913   4.936166   5.412589   4.941326   4.243315
    38  H    8.386694   6.704952   8.381633   7.932955   7.228292
    39  H    9.098804   7.543512   9.037937   8.906128   7.530450
    40  H    9.957312   8.276115  10.075833   9.664014   8.833217
    41  H   11.065601   9.491465  10.628892  10.412602   8.816336
    42  H   10.500753   8.853412  10.089582   9.609967   8.568354
    43  H    7.509071   6.107921   6.873161   6.872784   5.069712
    44  H   11.380859   9.966887  10.334933  10.169729   8.220235
    45  H   10.531826   9.405109   9.016577   9.127351   6.612814
    46  O    8.128859   7.641541   6.089471   6.858701   3.388658
    47  H    9.082912   8.616240   6.988705   7.764177   4.321303
    48  H    7.650223   7.365729   5.487380   6.422089   2.871733
    49  Mg   7.438621   6.596083   5.861779   6.386040   3.239203
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.559102   0.000000
    38  H    5.350547   3.861012   0.000000
    39  H    6.566873   4.916046   1.784738   0.000000
    40  H    7.095803   5.576288   1.767282   1.767616   0.000000
    41  H    7.886159   5.712518   3.095359   2.535906   2.494381
    42  H    6.925004   4.852136   2.539664   3.095347   2.492771
    43  H    4.712964   2.693202   2.617114   2.675831   3.953700
    44  H    7.815361   5.288315   4.764234   4.736920   5.035168
    45  H    7.277494   4.802206   5.946269   5.930146   6.761589
    46  O    6.296804   4.868579   7.573178   7.570796   8.911974
    47  H    7.195951   5.643953   8.219330   8.139845   9.465728
    48  H    6.267553   5.224440   8.137264   8.182758   9.552166
    49  Mg   5.189911   3.409083   5.648718   5.632163   6.988646
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759850   0.000000
    43  H    3.814015   3.777815   0.000000
    44  H    2.906859   2.950411   4.219892   0.000000
    45  H    4.961329   4.982807   4.244515   2.553072   0.000000
    46  O    7.941863   7.948583   5.046602   6.460606   4.195167
    47  H    8.268865   8.350258   5.709384   6.544382   4.113302
    48  H    8.754296   8.717068   5.619610   7.388225   5.158304
    49  Mg   6.220704   6.240037   3.089580   5.230812   3.535103
                   46         47         48         49
    46  O    0.000000
    47  H    0.977774   0.000000
    48  H    0.982997   1.599326   0.000000
    49  Mg   1.965239   2.705273   2.583946   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.608559   -2.850359   -1.472121
      2          6           0        3.734150   -3.605361   -0.432450
      3          6           0        2.403802   -2.938187   -0.226267
      4          6           0        1.908780   -2.150122    0.800776
      5          7           0        1.390534   -2.924949   -1.191648
      6          6           0        0.350150   -2.154438   -0.752093
      7          7           0        0.627244   -1.657050    0.465691
      8          6           0        3.182701    3.992525   -1.766602
      9          6           0        2.802849    4.184595   -0.271822
     10          6           0        1.639890    3.323061    0.131936
     11          6           0        1.566572    2.121776    0.817240
     12          7           0        0.319406    3.579500   -0.259508
     13          6           0       -0.492434    2.567589    0.172848
     14          7           0        0.234227    1.651014    0.837404
     15          6           0       -3.923349   -0.042971   -3.038163
     16          6           0       -4.779312   -0.356512   -1.790194
     17          6           0       -3.958331   -0.406199   -0.529972
     18          6           0       -2.607998   -0.186836   -0.316293
     19          7           0       -4.472419   -0.710520    0.739032
     20          6           0       -3.459792   -0.672636    1.658827
     21          7           0       -2.301247   -0.355878    1.050633
     22          1           0        5.576309   -3.351320   -1.578994
     23          1           0        4.793053   -1.816540   -1.157690
     24          1           0        4.136821   -2.829357   -2.462887
     25          1           0        4.256067   -3.642701    0.530011
     26          1           0        3.595378   -4.646198   -0.753766
     27          1           0        2.385563   -1.938437    1.744262
     28          1           0        1.422001   -3.422431   -2.074841
     29          1           0       -0.562004   -2.006854   -1.305860
     30          1           0        3.450971    2.950133   -1.975003
     31          1           0        4.042923    4.621866   -2.017142
     32          1           0        2.359415    4.274479   -2.435357
     33          1           0        3.661811    3.929833    0.358684
     34          1           0        2.578124    5.242146   -0.078879
     35          1           0        2.373061    1.595865    1.303936
     36          1           0        0.014078    4.399031   -0.773041
     37          1           0       -1.558278    2.540704    0.016467
     38          1           0       -3.431018    0.933946   -2.953145
     39          1           0       -3.158090   -0.811949   -3.203444
     40          1           0       -4.559409   -0.014577   -3.927991
     41          1           0       -5.292929   -1.318010   -1.931758
     42          1           0       -5.567347    0.402945   -1.686642
     43          1           0       -1.858749    0.082528   -1.042034
     44          1           0       -5.442570   -0.925858    0.944638
     45          1           0       -3.599005   -0.871267    2.709991
     46          8           0        0.496458   -0.286323    3.406015
     47          1           0        0.236305   -0.802139    4.194872
     48          1           0        1.407475    0.061161    3.530858
     49         12           0       -0.306105   -0.198065    1.614293
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2076410      0.1626602      0.1219556
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1788.0784627447 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12387 LenP2D=   48071.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.50D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.001780    0.001871    0.004218 Ang=   0.57 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.388233492     A.U. after   11 cycles
            NFock= 11  Conv=0.41D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12387 LenP2D=   48071.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000274801    0.000430410   -0.000098330
      3        6          -0.000337185    0.001782304   -0.001404035
      4        6          -0.000948111   -0.001165829    0.000770989
      5        7           0.002223785    0.000838473    0.000191761
      6        6           0.002032560   -0.002630778    0.002341137
      7        7          -0.007572622    0.001758467   -0.005728008
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000175284   -0.000189483   -0.000309901
     10        6           0.000208401   -0.001457911    0.000419408
     11        6          -0.000295914    0.000296733   -0.001891333
     12        7           0.002160637   -0.000794101   -0.000018323
     13        6           0.000745128    0.003982901   -0.000220119
     14        7          -0.006570607   -0.003743464   -0.002235082
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000093244    0.000065931    0.000448617
     17        6          -0.000249984    0.000344806    0.000633010
     18        6           0.000604517   -0.000146876    0.000423923
     19        7          -0.001834629    0.000023217   -0.000598494
     20        6           0.002842673   -0.000162717    0.000474827
     21        7          -0.004216740   -0.000616871   -0.004102292
     22        1          -0.000059032   -0.000024032   -0.000036555
     23        1          -0.000125248    0.000007924    0.000019043
     24        1          -0.000047653    0.000000504    0.000015453
     25        1          -0.000050628   -0.000163569    0.000261068
     26        1           0.000250484   -0.000134924   -0.000179593
     27        1          -0.000394332    0.000499750   -0.000133472
     28        1           0.000304692    0.000122215    0.000195786
     29        1           0.000125932   -0.000079219    0.000171896
     30        1          -0.000147748    0.000073251   -0.000025285
     31        1          -0.000079525    0.000087552   -0.000077639
     32        1          -0.000106210    0.000115775    0.000003184
     33        1           0.000096527    0.000055127    0.000010602
     34        1           0.000147316   -0.000003607   -0.000009995
     35        1          -0.000574965   -0.000674877    0.002293645
     36        1           0.000380803    0.000014588    0.000185518
     37        1           0.000228765    0.000094899   -0.000047274
     38        1           0.000128746    0.000034291    0.000070600
     39        1           0.000143024   -0.000018861    0.000089065
     40        1           0.000098259    0.000006696    0.000047198
     41        1           0.000033036   -0.000077875   -0.000107364
     42        1           0.000036054    0.000028080   -0.000114363
     43        1           0.000157539    0.000341605    0.000226507
     44        1           0.000132754    0.000006121    0.000035934
     45        1           0.000111863    0.000029499   -0.000065425
     46        8          -0.011731031   -0.004648213   -0.001277014
     47        1           0.002067598    0.001194773   -0.001359330
     48        1           0.004318237    0.002124764   -0.004560408
     49       12           0.015191206    0.002929510    0.015770695
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015770695 RMS     0.002569418

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009046647 RMS     0.001143621
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.34D-02 DEPred=-1.17D-02 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 3.38D-01 DXNew= 5.0454D-01 1.0153D+00
 Trust test= 1.14D+00 RLast= 3.38D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00718   0.00757
     Eigenvalues ---    0.00817   0.00931   0.01051   0.01200   0.01373
     Eigenvalues ---    0.01434   0.01442   0.01587   0.01682   0.01698
     Eigenvalues ---    0.01840   0.01863   0.01868   0.01904   0.01925
     Eigenvalues ---    0.01932   0.02012   0.02115   0.02133   0.02161
     Eigenvalues ---    0.02276   0.02283   0.02288   0.03179   0.03255
     Eigenvalues ---    0.03882   0.03996   0.04103   0.04701   0.04948
     Eigenvalues ---    0.05313   0.05335   0.05343   0.05344   0.05385
     Eigenvalues ---    0.05469   0.05539   0.05545   0.05567   0.06802
     Eigenvalues ---    0.09318   0.09342   0.09354   0.10475   0.11283
     Eigenvalues ---    0.12223   0.12309   0.12799   0.12824   0.12870
     Eigenvalues ---    0.14202   0.15465   0.15989   0.15991   0.15992
     Eigenvalues ---    0.15993   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16330   0.17705   0.19778   0.20666   0.22096
     Eigenvalues ---    0.22699   0.22726   0.22775   0.22952   0.23248
     Eigenvalues ---    0.23549   0.23680   0.24032   0.24731   0.24789
     Eigenvalues ---    0.24939   0.27346   0.27427   0.28006   0.31822
     Eigenvalues ---    0.31981   0.32107   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34096   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34391   0.35687   0.35992   0.36195
     Eigenvalues ---    0.36314   0.36338   0.36357   0.38852   0.39509
     Eigenvalues ---    0.40078   0.40240   0.42789   0.42905   0.43050
     Eigenvalues ---    0.45287   0.45416   0.45425   0.45569   0.45582
     Eigenvalues ---    0.45610   0.49459   0.49589   0.49912   0.52994
     Eigenvalues ---    0.54337   0.54598   0.550031000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.94269251D-03 EMin= 2.29999940D-03
 Quartic linear search produced a step of  0.19417.
 Iteration  1 RMS(Cart)=  0.07014826 RMS(Int)=  0.00133188
 Iteration  2 RMS(Cart)=  0.00237865 RMS(Int)=  0.00030368
 Iteration  3 RMS(Cart)=  0.00000103 RMS(Int)=  0.00030368
 Iteration  4 RMS(Cart)=  0.00000528 RMS(Int)=  0.00030369
 New curvilinear step failed, DQL= 1.06D-08 SP=-2.04D-01.
 ITry= 1 IFail=1 DXMaxC= 3.46D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06414495 RMS(Int)=  0.00111774
 Iteration  2 RMS(Cart)=  0.00198613 RMS(Int)=  0.00026004
 Iteration  3 RMS(Cart)=  0.00000052 RMS(Int)=  0.00026004
 ITry= 2 IFail=0 DXMaxC= 3.20D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00025   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00026   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00010   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00048   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00029   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00016   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825   0.00001   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00063   0.00000   0.00000   0.00000   4.60240
    R1        2.93701  -0.00007   0.00035  -0.00089  -0.00015   2.93686
    R2        2.06916   0.00005  -0.00052   0.00049   0.00004   2.06921
    R3        2.07155   0.00003   0.00093  -0.00048   0.00021   2.07176
    R4        2.07405  -0.00002  -0.00037   0.00016  -0.00020   2.07385
    R5        2.83928  -0.00031   0.00058  -0.00180  -0.00115   2.83813
    R6        2.07020  -0.00015   0.00023  -0.00064  -0.00034   2.06986
    R7        2.07513   0.00012  -0.00044   0.00070   0.00020   2.07532
    R8        2.61910  -0.00032   0.00047  -0.00080  -0.00042   2.61868
    R9        2.64484   0.00155  -0.00178   0.00465   0.00247   2.64731
   R10        2.67096   0.00023   0.00230  -0.00040   0.00180   2.67276
   R11        2.03731   0.00043  -0.00161   0.00237   0.00053   2.03785
   R12        2.58367  -0.00272  -0.00089  -0.00621  -0.00643   2.57724
   R13        1.91647   0.00017   0.00067   0.00007   0.00073   1.91721
   R14        2.54038   0.00295   0.00010   0.00618   0.00564   2.54602
   R15        2.03570   0.00016   0.00003   0.00048   0.00047   2.03617
   R16        3.92729  -0.00185  -0.00371  -0.01405  -0.01655   3.91074
   R17        2.93702  -0.00007   0.00057  -0.00073  -0.00001   2.93701
   R18        2.07180  -0.00005   0.00002  -0.00022  -0.00051   2.07129
   R19        2.06907   0.00008  -0.00047   0.00057   0.00024   2.06932
   R20        2.07400  -0.00006  -0.00017  -0.00008  -0.00012   2.07387
   R21        2.83946  -0.00040   0.00052  -0.00063  -0.00024   2.83921
   R22        2.07031  -0.00010   0.00009  -0.00041  -0.00028   2.07003
   R23        2.07538   0.00002  -0.00031   0.00026  -0.00007   2.07531
   R24        2.61719   0.00009   0.00012   0.00035   0.00009   2.61728
   R25        2.64742   0.00109  -0.00116   0.00351   0.00211   2.64953
   R26        2.67058  -0.00034   0.00269  -0.00180   0.00085   2.67144
   R27        2.03870   0.00028  -0.00042   0.00116   0.00063   2.03933
   R28        2.58415  -0.00264  -0.00074  -0.00539  -0.00549   2.57866
   R29        1.91653   0.00023   0.00065   0.00024   0.00087   1.91740
   R30        2.54221   0.00288   0.00079   0.00574   0.00593   2.54814
   R31        2.03635   0.00023   0.00009   0.00069   0.00072   2.03707
   R32        3.92527  -0.00230  -0.00354  -0.01589  -0.01815   3.90712
   R33        2.92047  -0.00045  -0.00009  -0.00217  -0.00204   2.91843
   R34        2.07352  -0.00003   0.00012  -0.00018  -0.00008   2.07344
   R35        2.07377  -0.00005   0.00016  -0.00025   0.00000   2.07377
   R36        2.06765   0.00011  -0.00032   0.00055   0.00015   2.06780
   R37        2.84379   0.00000   0.00015   0.00015   0.00030   2.84409
   R38        2.07726   0.00008  -0.00017   0.00037   0.00017   2.07743
   R39        2.07741   0.00008  -0.00016   0.00037   0.00017   2.07757
   R40        2.61656  -0.00036   0.00056  -0.00055   0.00009   2.61665
   R41        2.65052   0.00000  -0.00038  -0.00033  -0.00068   2.64984
   R42        2.66656   0.00124   0.00184   0.00299   0.00457   2.67113
   R43        2.03585   0.00020   0.00012   0.00056   0.00063   2.03648
   R44        2.58614  -0.00156  -0.00159  -0.00334  -0.00461   2.58153
   R45        1.91771   0.00010   0.00055  -0.00005   0.00051   1.91822
   R46        2.54410   0.00118   0.00220   0.00134   0.00341   2.54750
   R47        2.03861   0.00004   0.00016   0.00005   0.00021   2.03882
   R48        3.92918  -0.00238  -0.00504  -0.01696  -0.02028   3.90890
   R49        1.84772   0.00060   0.00218   0.00015   0.00232   1.85005
   R50        1.85760  -0.00368  -0.03559   0.00926  -0.02724   1.83036
   R51        3.71376   0.00905   0.01857   0.04191   0.05629   3.77006
    A1        1.91802  -0.00010  -0.00083  -0.00018  -0.00116   1.91686
    A2        1.94008   0.00009   0.00097  -0.00027   0.00079   1.94087
    A3        1.95125   0.00007   0.00042   0.00044   0.00071   1.95196
    A4        1.88675  -0.00005  -0.00027  -0.00064  -0.00073   1.88602
    A5        1.87604   0.00001  -0.00031   0.00050   0.00005   1.87609
    A6        1.88938  -0.00002  -0.00003   0.00015   0.00028   1.88966
    A7        1.95438   0.00058  -0.00008   0.00279   0.00199   1.95637
    A8        1.91370  -0.00018   0.00038   0.00070   0.00099   1.91469
    A9        1.91326  -0.00003  -0.00041  -0.00048  -0.00057   1.91269
   A10        1.89274   0.00007   0.00200   0.00117   0.00316   1.89589
   A11        1.92746  -0.00048  -0.00103  -0.00401  -0.00452   1.92293
   A12        1.85977   0.00001  -0.00085  -0.00028  -0.00114   1.85863
   A13        2.30558   0.00033   0.00320   0.00064   0.00355   2.30912
   A14        2.15385  -0.00160  -0.00027  -0.00788  -0.00724   2.14661
   A15        1.82056   0.00128  -0.00286   0.00817   0.00453   1.82509
   A16        1.92466  -0.00139   0.00304  -0.00939  -0.00544   1.91922
   A17        2.21704   0.00077  -0.00279   0.00632   0.00290   2.21994
   A18        2.14118   0.00063  -0.00027   0.00329   0.00269   2.14388
   A19        1.91185  -0.00022   0.00224  -0.00353  -0.00097   1.91088
   A20        2.18167   0.00042  -0.00136   0.00421   0.00244   2.18411
   A21        2.18957  -0.00021  -0.00088  -0.00073  -0.00153   2.18805
   A22        1.92080  -0.00017   0.00117  -0.00161  -0.00040   1.92040
   A23        2.16069  -0.00009  -0.00032  -0.00064  -0.00083   2.15985
   A24        2.20126   0.00026  -0.00088   0.00230   0.00124   2.20250
   A25        1.84687   0.00050  -0.00356   0.00631   0.00222   1.84909
   A26        2.11891   0.00390   0.00665   0.01650   0.02107   2.13998
   A27        2.30210  -0.00440  -0.00323  -0.01989  -0.02093   2.28117
   A28        1.93919   0.00003   0.00115  -0.00059   0.00078   1.93998
   A29        1.91884  -0.00022  -0.00120  -0.00105  -0.00227   1.91657
   A30        1.95083   0.00008   0.00036   0.00058   0.00079   1.95162
   A31        1.88679   0.00003  -0.00030  -0.00009  -0.00028   1.88651
   A32        1.88808   0.00007   0.00029   0.00106   0.00139   1.88947
   A33        1.87786   0.00001  -0.00034   0.00011  -0.00044   1.87742
   A34        1.95707   0.00011   0.00019   0.00435   0.00358   1.96065
   A35        1.91043   0.00000  -0.00013  -0.00005  -0.00023   1.91021
   A36        1.91556  -0.00002  -0.00005  -0.00133  -0.00087   1.91469
   A37        1.89531   0.00000   0.00098  -0.00139  -0.00013   1.89518
   A38        1.92468  -0.00014  -0.00077  -0.00194  -0.00238   1.92230
   A39        1.85797   0.00004  -0.00022   0.00015  -0.00015   1.85783
   A40        2.30671  -0.00057   0.00131  -0.00319  -0.00208   2.30464
   A41        2.15255  -0.00081   0.00104  -0.00317  -0.00144   2.15110
   A42        1.82052   0.00138  -0.00249   0.00747   0.00431   1.82483
   A43        1.92400  -0.00130   0.00260  -0.00715  -0.00388   1.92012
   A44        2.22243  -0.00010  -0.00535   0.00178  -0.00401   2.21842
   A45        2.13644   0.00143   0.00305   0.00601   0.00820   2.14463
   A46        1.91324  -0.00056   0.00236  -0.00493  -0.00216   1.91108
   A47        2.18115   0.00057  -0.00144   0.00474   0.00286   2.18401
   A48        2.18869   0.00000  -0.00089   0.00008  -0.00078   2.18791
   A49        1.91737   0.00023   0.00054   0.00105   0.00127   1.91864
   A50        2.16492  -0.00019  -0.00024  -0.00105  -0.00107   2.16385
   A51        2.20056  -0.00004  -0.00030   0.00012  -0.00010   2.20047
   A52        1.84963   0.00025  -0.00297   0.00354   0.00039   1.85003
   A53        2.14971   0.00235   0.00399   0.00752   0.00983   2.15955
   A54        2.27938  -0.00263  -0.00136  -0.01010  -0.00977   2.26961
   A55        1.94612   0.00008   0.00043   0.00040   0.00081   1.94693
   A56        1.94517   0.00009   0.00048   0.00041   0.00081   1.94598
   A57        1.91772  -0.00011  -0.00051  -0.00070  -0.00113   1.91659
   A58        1.89933   0.00003   0.00054   0.00040   0.00089   1.90022
   A59        1.87627  -0.00005  -0.00049  -0.00026  -0.00069   1.87558
   A60        1.87662  -0.00005  -0.00051  -0.00029  -0.00079   1.87583
   A61        1.96143   0.00040   0.00139   0.00244   0.00365   1.96508
   A62        1.90949   0.00002   0.00007  -0.00045  -0.00030   1.90919
   A63        1.91021  -0.00010   0.00017   0.00007   0.00016   1.91037
   A64        1.91121  -0.00019  -0.00068  -0.00118  -0.00176   1.90944
   A65        1.91240  -0.00019  -0.00073  -0.00090  -0.00157   1.91083
   A66        1.85612   0.00003  -0.00030  -0.00012  -0.00040   1.85572
   A67        2.28636   0.00076   0.00092   0.00467   0.00518   2.29154
   A68        2.17108  -0.00065  -0.00099  -0.00365  -0.00432   2.16676
   A69        1.82575  -0.00011   0.00007  -0.00102  -0.00086   1.82489
   A70        1.92039   0.00003  -0.00011   0.00053   0.00036   1.92075
   A71        2.23179  -0.00028  -0.00100  -0.00137  -0.00224   2.22955
   A72        2.13097   0.00025   0.00111   0.00082   0.00184   2.13281
   A73        1.90803   0.00068   0.00084   0.00188   0.00254   1.91057
   A74        2.18921  -0.00043  -0.00061  -0.00143  -0.00190   2.18731
   A75        2.18594  -0.00025  -0.00023  -0.00046  -0.00064   2.18530
   A76        1.91733   0.00012   0.00032   0.00049   0.00077   1.91811
   A77        2.15833  -0.00017  -0.00169   0.00018  -0.00153   2.15680
   A78        2.20752   0.00005   0.00137  -0.00067   0.00076   2.20828
   A79        1.85327  -0.00072  -0.00111  -0.00188  -0.00282   1.85046
   A80        2.05117  -0.00070  -0.00067  -0.00078  -0.00131   2.04986
   A81        2.37624   0.00143   0.00180   0.00294   0.00439   2.38063
   A82        1.90774  -0.00096  -0.01271   0.00861  -0.00640   1.90134
   A83        2.27916  -0.00263   0.00464  -0.01784  -0.01284   2.26632
   A84        2.06962   0.00436   0.01239   0.02661   0.03491   2.10453
   A85        1.87696  -0.00066   0.00029   0.00720   0.00519   1.88216
   A86        1.80065   0.00274   0.00343   0.02148   0.02286   1.82351
   A87        1.86393  -0.00024  -0.00053  -0.00521  -0.00496   1.85896
   A88        1.78829   0.00245   0.00485   0.02509   0.02731   1.81560
   A89        1.84911  -0.00024  -0.00150  -0.01079  -0.01075   1.83836
   A90        2.25959  -0.00375  -0.00562  -0.03135  -0.03397   2.22562
    D1        3.11932   0.00018   0.00168   0.00272   0.00418   3.12350
    D2        1.01755  -0.00017  -0.00103  -0.00105  -0.00178   1.01577
    D3       -1.01836  -0.00006   0.00002  -0.00084  -0.00064  -1.01900
    D4        1.03139   0.00026   0.00193   0.00380   0.00534   1.03673
    D5       -1.07038  -0.00009  -0.00078   0.00004  -0.00062  -1.07100
    D6       -3.10629   0.00002   0.00027   0.00025   0.00052  -3.10577
    D7       -1.08219   0.00017   0.00101   0.00350   0.00393  -1.07826
    D8        3.09923  -0.00018  -0.00171  -0.00026  -0.00203   3.09720
    D9        1.06332  -0.00007  -0.00066  -0.00005  -0.00089   1.06243
   D10       -1.81976  -0.00029  -0.00249  -0.02042  -0.02060  -1.84035
   D11        1.22177  -0.00005  -0.00171  -0.00542  -0.00644   1.21533
   D12        0.29417  -0.00010  -0.00074  -0.01699  -0.01595   0.27822
   D13       -2.94749   0.00014   0.00004  -0.00199  -0.00179  -2.94928
   D14        2.32598  -0.00032  -0.00117  -0.01888  -0.01802   2.30796
   D15       -0.91568  -0.00007  -0.00039  -0.00388  -0.00386  -0.91954
   D16        3.04670   0.00015   0.00217   0.00708   0.00824   3.05493
   D17       -0.12113   0.00043   0.00122   0.01606   0.01565  -0.10548
   D18       -0.00872   0.00006   0.00145  -0.00519  -0.00351  -0.01223
   D19        3.10663   0.00034   0.00050   0.00378   0.00391   3.11054
   D20       -3.05829  -0.00028  -0.00118  -0.01223  -0.01187  -3.07016
   D21        0.09683  -0.00014  -0.00097  -0.00793  -0.00799   0.08884
   D22        0.00673  -0.00009  -0.00030  -0.00088  -0.00091   0.00582
   D23       -3.12134   0.00004  -0.00009   0.00341   0.00297  -3.11837
   D24        0.00758   0.00000  -0.00209   0.00941   0.00666   0.01424
   D25       -2.96783   0.00052  -0.00083  -0.00387  -0.00409  -2.97192
   D26       -3.10913  -0.00027  -0.00115   0.00083  -0.00038  -3.10951
   D27        0.19865   0.00025   0.00011  -0.01244  -0.01113   0.18752
   D28       -0.00227   0.00011  -0.00103   0.00702   0.00527   0.00300
   D29       -3.11364   0.00021   0.00051   0.00521   0.00492  -3.10872
   D30        3.12572  -0.00002  -0.00124   0.00274   0.00141   3.12713
   D31        0.01435   0.00008   0.00029   0.00094   0.00107   0.01542
   D32       -0.00315  -0.00007   0.00190  -0.00989  -0.00721  -0.01036
   D33        2.94760   0.00055   0.00174   0.01079   0.01077   2.95837
   D34        3.10734  -0.00019   0.00033  -0.00810  -0.00689   3.10045
   D35       -0.22510   0.00044   0.00017   0.01258   0.01108  -0.21401
   D36        1.57854  -0.00240  -0.01078  -0.07012  -0.07423   1.50431
   D37       -2.82246   0.00120  -0.00399  -0.03114  -0.03225  -2.85471
   D38       -0.39984  -0.00170  -0.00893  -0.05862  -0.06195  -0.46179
   D39       -1.34756  -0.00261  -0.00953  -0.09174  -0.09210  -1.43965
   D40        0.53463   0.00098  -0.00275  -0.05276  -0.05011   0.48452
   D41        2.95725  -0.00191  -0.00769  -0.08024  -0.07981   2.87744
   D42       -1.03610  -0.00015  -0.00140  -0.00156  -0.00275  -1.03885
   D43        1.06845  -0.00008  -0.00013  -0.00051  -0.00073   1.06771
   D44        3.10162  -0.00004  -0.00051  -0.00112  -0.00154   3.10008
   D45       -3.12405  -0.00006  -0.00099  -0.00039  -0.00142  -3.12548
   D46       -1.01950   0.00001   0.00028   0.00065   0.00059  -1.01892
   D47        1.01367   0.00005  -0.00009   0.00004  -0.00022   1.01345
   D48        1.07491   0.00002   0.00000  -0.00021   0.00013   1.07503
   D49       -3.10373   0.00009   0.00128   0.00083   0.00214  -3.10159
   D50       -1.07056   0.00013   0.00090   0.00023   0.00133  -1.06922
   D51        1.75944   0.00002  -0.00069   0.00887   0.00691   1.76635
   D52       -1.27884   0.00003   0.00164  -0.00828  -0.00609  -1.28494
   D53       -0.35385  -0.00005  -0.00131   0.00710   0.00500  -0.34885
   D54        2.89105  -0.00004   0.00103  -0.01005  -0.00800   2.88305
   D55       -2.38344  -0.00002  -0.00118   0.00881   0.00658  -2.37687
   D56        0.86146  -0.00001   0.00115  -0.00834  -0.00643   0.85503
   D57       -3.04662   0.00023   0.00032  -0.01004  -0.00846  -3.05508
   D58        0.12171  -0.00110  -0.00724  -0.03689  -0.04025   0.08146
   D59        0.00593   0.00014  -0.00159   0.00437   0.00258   0.00851
   D60       -3.10893  -0.00119  -0.00914  -0.02248  -0.02921  -3.13814
   D61        3.05779  -0.00009  -0.00158   0.01655   0.01316   3.07095
   D62       -0.09868  -0.00001   0.00026   0.00862   0.00795  -0.09073
   D63       -0.00483  -0.00002   0.00008   0.00384   0.00344  -0.00139
   D64        3.12188   0.00007   0.00192  -0.00409  -0.00177   3.12011
   D65       -0.00491  -0.00022   0.00254  -0.01100  -0.00763  -0.01254
   D66        3.04506  -0.00071  -0.00146  -0.00177  -0.00348   3.04158
   D67        3.11150   0.00102   0.00928   0.01423   0.02235   3.13385
   D68       -0.12171   0.00052   0.00528   0.02345   0.02650  -0.09521
   D69        0.00197  -0.00013   0.00154  -0.01112  -0.00853  -0.00656
   D70        3.11763   0.00008   0.00150  -0.00646  -0.00413   3.11350
   D71       -3.12466  -0.00022  -0.00030  -0.00319  -0.00335  -3.12801
   D72       -0.00900  -0.00001  -0.00035   0.00146   0.00106  -0.00795
   D73        0.00174   0.00021  -0.00248   0.01331   0.00976   0.01150
   D74       -3.03882   0.00037   0.00164   0.00176   0.00377  -3.03505
   D75       -3.11327   0.00000  -0.00243   0.00856   0.00526  -3.10800
   D76        0.12936   0.00016   0.00168  -0.00299  -0.00073   0.12863
   D77       -1.09956   0.00330   0.01582   0.08574   0.09336  -1.00620
   D78       -2.99035  -0.00050   0.01006   0.04945   0.05458  -2.93577
   D79        0.88876   0.00260   0.01464   0.07796   0.08495   0.97371
   D80        1.92593   0.00294   0.01078   0.09858   0.09956   2.02548
   D81        0.03513  -0.00085   0.00501   0.06229   0.06078   0.09591
   D82       -2.36894   0.00225   0.00959   0.09079   0.09114  -2.27780
   D83       -1.06096  -0.00004  -0.00063  -0.00036  -0.00089  -1.06186
   D84        3.09532  -0.00009  -0.00074  -0.00018  -0.00088   3.09443
   D85        1.06797  -0.00008  -0.00051   0.00018  -0.00032   1.06765
   D86        1.06538   0.00011   0.00071   0.00073   0.00140   1.06678
   D87       -1.06152   0.00006   0.00060   0.00091   0.00141  -1.06012
   D88       -3.08887   0.00007   0.00082   0.00127   0.00197  -3.08690
   D89       -3.13946   0.00003   0.00005   0.00017   0.00019  -3.13927
   D90        1.01682  -0.00001  -0.00006   0.00035   0.00020   1.01702
   D91       -1.01053  -0.00001   0.00016   0.00071   0.00077  -1.00976
   D92        0.03367  -0.00006   0.00021   0.00315   0.00298   0.03665
   D93       -3.10615  -0.00014   0.00007   0.00329   0.00294  -3.10321
   D94        2.15959   0.00010   0.00076   0.00339   0.00380   2.16340
   D95       -0.98023   0.00003   0.00062   0.00352   0.00377  -0.97646
   D96       -2.09403  -0.00007  -0.00042   0.00206   0.00142  -2.09260
   D97        1.04934  -0.00015  -0.00056   0.00219   0.00138   1.05072
   D98       -3.13767  -0.00016   0.00005   0.00117   0.00103  -3.13664
   D99        0.01245   0.00012   0.00035   0.00549   0.00527   0.01773
   D100       0.00241  -0.00010   0.00016   0.00105   0.00106   0.00347
   D101      -3.13065   0.00018   0.00046   0.00537   0.00530  -3.12535
   D102       3.13839   0.00018  -0.00002   0.00072   0.00070   3.13909
   D103      -0.00254   0.00004  -0.00017  -0.00061  -0.00070  -0.00324
   D104      -0.00182   0.00012  -0.00013   0.00082   0.00066  -0.00116
   D105       3.14043  -0.00002  -0.00027  -0.00051  -0.00073   3.13970
   D106      -0.00214   0.00003  -0.00014  -0.00255  -0.00239  -0.00453
   D107       3.07573   0.00031   0.00012   0.00118   0.00125   3.07698
   D108       3.13150  -0.00023  -0.00043  -0.00659  -0.00638   3.12512
   D109      -0.07381   0.00005  -0.00017  -0.00285  -0.00273  -0.07655
   D110       0.00055  -0.00011   0.00005  -0.00250  -0.00223  -0.00168
   D111      -3.14156  -0.00014  -0.00030  -0.00154  -0.00173   3.13989
   D112       3.14148   0.00003   0.00019  -0.00117  -0.00084   3.14065
   D113      -0.00063   0.00000  -0.00015  -0.00021  -0.00034  -0.00097
   D114       0.00095   0.00005   0.00005   0.00305   0.00279   0.00374
   D115      -3.05904  -0.00016  -0.00010  -0.00145  -0.00148  -3.06052
   D116      -3.14011   0.00008   0.00041   0.00206   0.00227  -3.13784
   D117       0.08309  -0.00012   0.00026  -0.00244  -0.00199   0.08110
   D118      -1.01044  -0.00087  -0.00119  -0.02269  -0.02156  -1.03200
   D119       0.93799   0.00016   0.00173   0.00070   0.00213   0.94012
   D120       3.08685  -0.00045   0.00047  -0.01256  -0.01096   3.07589
   D121       2.04276  -0.00063  -0.00103  -0.01783  -0.01695   2.02581
   D122      -2.29199   0.00040   0.00190   0.00556   0.00674  -2.28525
   D123      -0.14313  -0.00021   0.00063  -0.00769  -0.00635  -0.14948
   D124      -1.58049  -0.00177  -0.00553  -0.02712  -0.03069  -1.61119
   D125       2.70540  -0.00080  -0.00492  -0.02799  -0.02949   2.67592
   D126       0.58079  -0.00115  -0.00591  -0.02796  -0.03113   0.54965
   D127       1.28613   0.00209   0.01061   0.06312   0.06678   1.35292
   D128      -0.71116   0.00307   0.01123   0.06225   0.06799  -0.64316
   D129      -2.83577   0.00272   0.01023   0.06228   0.06635  -2.76943
         Item               Value     Threshold  Converged?
 Maximum Force            0.009047     0.000450     NO 
 RMS     Force            0.001161     0.000300     NO 
 Maximum Displacement     0.319979     0.001800     NO 
 RMS     Displacement     0.064246     0.001200     NO 
 Predicted change in Energy=-2.616876D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.822865   -3.415498    1.846491
      3          6           0       -1.591971   -2.762017    1.286584
      4          6           0       -1.375188   -2.002210    0.148170
      5          7           0       -0.362152   -2.750615    1.957353
      6          6           0        0.536311   -2.009675    1.247587
      7          7           0       -0.044399   -1.523454    0.133328
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.088603    4.290979    1.149219
     10          6           0       -1.038062    3.433197    0.502751
     11          6           0       -1.099352    2.187795   -0.100119
     12          7           0        0.325134    3.761005    0.496459
     13          6           0        1.034040    2.749768   -0.083964
     14          7           0        0.199440    1.758517   -0.456914
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.759842   -0.091640    1.034429
     17          6           0        4.663235   -0.205390    0.009914
     18          6           0        3.297373    0.000473    0.106634
     19          7           0        4.870398   -0.573501   -1.327185
     20          6           0        3.674247   -0.584421   -1.986958
     21          7           0        2.681259   -0.240777   -1.142443
     22          1           0       -4.288945   -3.144432    3.442060
     23          1           0       -3.645081   -1.616046    2.813775
     24          1           0       -2.664487   -2.621396    3.903890
     25          1           0       -3.583860   -3.460040    1.059959
     26          1           0       -2.605144   -4.454230    2.128816
     27          1           0       -2.079519   -1.796306   -0.642038
     28          1           0       -0.167466   -3.233344    2.828196
     29          1           0        1.564042   -1.872971    1.540982
     30          1           0       -2.201948    3.180164    3.046483
     31          1           0       -2.836772    4.834333    3.127419
     32          1           0       -1.088730    4.564792    3.101944
     33          1           0       -3.072316    3.965765    0.793580
     34          1           0       -1.972540    5.335531    0.830636
     35          1           0       -1.983132    1.596706   -0.284906
     36          1           0        0.719428    4.625671    0.851976
     37          1           0        2.101553    2.770306   -0.232345
     38          1           0        4.715328    1.250325    2.427967
     39          1           0        4.535719   -0.482598    2.817712
     40          1           0        6.059110    0.352321    3.141868
     41          1           0        6.305822   -1.044046    1.092272
     42          1           0        6.489368    0.663461    0.708383
     43          1           0        2.736650    0.310051    0.973291
     44          1           0        5.769580   -0.796822   -1.741896
     45          1           0        3.571059   -0.835462   -3.031155
     46          8           0       -0.543616   -0.291610   -2.840372
     47          1           0       -0.416383   -0.828268   -3.649234
     48          1           0       -1.439412    0.076739   -2.845186
     49         12           0        0.618486   -0.113307   -1.228582
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554118   0.000000
     3  C    2.535065   1.501876   0.000000
     4  C    3.608973   2.641485   1.385745   0.000000
     5  N    3.224029   2.551365   1.400898   2.204426   0.000000
     6  C    4.372716   3.690405   2.257681   2.205131   1.363817
     7  N    4.591042   3.772881   2.293255   1.414365   2.221252
     8  C    6.996060   7.710924   7.126975   6.748186   7.198410
     9  C    7.317222   7.772716   7.071793   6.412120   7.295050
    10  C    7.007694   7.203872   6.269121   5.457383   6.388447
    11  C    6.220411   6.177109   5.163938   4.206409   5.400421
    12  N    7.841524   7.952024   6.844663   6.018892   6.708783
    13  C    7.657848   7.524152   6.257324   5.332875   6.030799
    14  N    6.688908   6.419535   5.165672   4.121729   5.145517
    15  C    9.117421   8.876605   7.554069   7.349953   6.375313
    16  C    9.711678   9.239606   7.825832   7.439380   6.738008
    17  C    8.951441   8.349820   6.877051   6.301605   5.960303
    18  C    7.776559   7.221722   5.738407   5.083826   4.938195
    19  N    9.582762   8.794058   7.306409   6.574589   6.550389
    20  C    8.928198   8.057469   6.571991   5.662658   6.045040
    21  N    7.770408   7.021963   5.524249   4.606853   5.017009
    22  H    1.094976   2.183737   3.473613   4.543607   4.216533
    23  H    1.096329   2.202205   2.803716   3.522356   3.577475
    24  H    1.097436   2.211012   2.832023   4.018845   3.017689
    25  H    2.182400   1.095322   2.122785   2.799082   3.418771
    26  H    2.183074   1.098214   2.144635   3.383512   2.821828
    27  H    4.031192   3.060575   2.211308   1.078382   3.258356
    28  H    3.278908   2.836912   2.151262   3.186977   1.014543
    29  H    5.238500   4.660223   3.288699   3.255104   2.157279
    30  H    5.947068   6.732628   6.227265   5.995061   6.304379
    31  H    7.502640   8.348694   7.914716   7.599374   8.063761
    32  H    7.569422   8.262470   7.565112   7.206411   7.439972
    33  H    7.003545   7.460153   6.906339   6.238071   7.335470
    34  H    8.412648   8.850736   8.119299   7.393581   8.321575
    35  H    5.592525   5.510916   4.649845   3.675507   5.153106
    36  H    8.642548   8.842924   7.753024   6.986528   7.536662
    37  H    8.390303   8.175306   6.823186   5.916877   6.430023
    38  H    9.012225   8.884390   7.561989   7.271235   6.481498
    39  H    8.214707   7.980848   6.714811   6.661419   5.465644
    40  H    9.908750   9.734677   8.466417   8.353133   7.229378
    41  H   10.020197   9.461794   8.084820   7.797905   6.937047
    42  H   10.679843  10.229901   8.796378   8.322913   7.756235
    43  H    7.115932   6.749103   5.317209   4.789007   4.465269
    44  H   10.508561   9.672853   8.199153   7.488191   7.422930
    45  H    9.431702   8.445725   7.000811   5.994561   6.634996
    46  O    6.973079   6.076211   4.922777   3.542464   5.394238
    47  H    7.572757   6.533599   5.429890   4.088732   5.927240
    48  H    6.801898   6.010116   5.015311   3.645043   5.676161
    49  Mg   6.401174   5.674807   4.269408   3.072155   4.250556
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347297   0.000000
     8  C    6.888066   6.591877   0.000000
     9  C    6.826279   6.246473   1.554200   0.000000
    10  C    5.714743   5.068750   2.539252   1.502447   0.000000
    11  C    4.702176   3.865332   3.581017   2.638720   1.385003
    12  N    5.823190   5.309795   3.268186   2.555992   1.402071
    13  C    4.967198   4.412558   4.400987   3.694180   2.259406
    14  N    4.149467   3.343527   4.584174   3.772024   2.292798
    15  C    5.352609   6.027782   8.270310   8.441467   7.275098
    16  C    5.568623   6.045765   9.066359   8.989916   7.675848
    17  C    4.671058   4.890229   8.469740   8.191622   6.781371
    18  C    3.600823   3.672942   7.279297   6.964492   5.544051
    19  N    5.241789   5.214474   9.323503   8.844402   7.369681
    20  C    4.726550   4.382434   8.812894   8.174079   6.674261
    21  N    3.666340   3.271401   7.544037   6.967073   5.480702
    22  H    5.420930   5.620627   7.723080   8.086034   7.903985
    23  H    4.482402   4.489798   6.041116   6.331375   6.134511
    24  H    4.204195   4.720962   6.962595   7.463296   7.132398
    25  H    4.372021   4.139662   7.991448   7.894431   7.369415
    26  H    4.076905   4.373653   8.699565   8.815050   8.204348
    27  H    3.234003   2.194847   6.872576   6.345370   5.453703
    28  H    2.119196   3.193929   7.676340   7.945134   7.113957
    29  H    1.077497   2.165811   7.166700   7.175623   6.000357
    30  H    6.137469   5.938477   1.096077   2.201447   2.808777
    31  H    7.858238   7.561969   1.095035   2.183635   3.476697
    32  H    7.021611   6.853470   1.097446   2.210849   2.835292
    33  H    6.995298   6.303629   2.179243   1.095415   2.122828
    34  H    7.773046   7.158886   2.184615   1.098206   2.144676
    35  H    4.658553   3.697161   3.967230   3.054005   2.210488
    36  H    6.649651   6.237918   3.352507   2.843486   2.152377
    37  H    5.242939   4.814063   5.279503   4.666751   3.291955
    38  H    5.430017   5.967765   7.385183   7.561365   6.447704
    39  H    4.559882   5.409878   8.083274   8.333819   7.194409
    40  H    6.298304   7.058517   8.986538   9.266548   8.174753
    41  H    5.851822   6.440086   9.996463   9.946461   8.621245
    42  H    6.547922   6.914000   9.454585   9.323884   8.023461
    43  H    3.209028   3.435332   6.407459   6.257939   4.921778
    44  H    6.147773   6.151975  10.289457   9.797719   8.323189
    45  H    5.375509   4.853742   9.478744   8.705613   7.207908
    46  O    4.563924   3.257230   7.294589   6.269286   5.029427
    47  H    5.126618   3.863862   8.267143   7.213055   5.982102
    48  H    5.000740   3.657625   6.942307   5.842649   4.757686
    49  Mg   3.119997   2.069475   6.419999   5.690343   4.280112
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204554   0.000000
    13  C    2.206227   1.364566   0.000000
    14  N    1.413663   2.221414   1.348417   0.000000
    15  C    7.077318   6.317027   5.479712   5.985458   0.000000
    16  C    7.316527   6.683437   5.626508   6.046921   1.544367
    17  C    6.240742   5.898147   4.681114   4.899013   2.536913
    18  C    4.915111   4.809134   3.566178   3.606313   3.036996
    19  N    6.690917   6.540111   5.225645   5.292781   3.874562
    20  C    5.833747   6.022180   4.659281   4.461466   4.765944
    21  N    4.612746   4.924590   3.574502   3.259839   4.421658
    22  H    7.152145   8.812000   8.689568   7.706264  10.162795
    23  H    5.425930   7.074266   7.025054   6.071690   9.079819
    24  H    6.450586   7.828376   7.644049   6.811925   8.534689
    25  H    6.278264   8.230508   7.822740   6.621752   9.669579
    26  H    7.166035   8.873624   8.368849   7.290399   9.156356
    27  H    4.138534   6.161351   5.538274   4.226664   8.195101
    28  H    6.231547   7.389220   6.761798   5.987089   6.449072
    29  H    5.126081   5.862389   4.928596   4.363649   4.341402
    30  H    3.478738   3.636776   4.522892   4.479011   7.998145
    31  H    4.521038   4.251074   5.444408   5.614861   9.286708
    32  H    3.987911   3.071423   4.236800   4.711691   7.661006
    33  H    2.802224   3.416559   4.371600   4.140056   9.228010
    34  H    3.396617   2.805372   4.069667   4.378392   8.942386
    35  H    1.079166   3.259266   3.236241   2.195310   7.817655
    36  H    3.187113   1.014646   2.119901   3.194394   6.458406
    37  H    3.256163   2.160625   1.077972   2.166145   4.804912
    38  H    6.409413   5.413690   4.702128   5.382755   1.097218
    39  H    6.884676   6.412909   5.579396   5.877847   1.097391
    40  H    8.069884   7.176057   6.434678   7.018857   1.094233
    41  H    8.167202   7.694942   6.600624   6.895088   2.172741
    42  H    7.782413   6.901990   5.894158   6.490013   2.173673
    43  H    4.403753   4.236964   3.157354   3.252841   2.887699
    44  H    7.667177   7.444864   6.144296   6.261581   4.347858
    45  H    6.288386   6.641355   5.289260   4.972249   5.819638
    46  O    3.737015   5.320983   4.397359   3.230484   7.839406
    47  H    4.707367   6.228808   5.255209   4.154708   8.372234
    48  H    3.479597   5.277693   4.570273   3.349337   8.506606
    49  Mg   3.085364   4.251132   3.111275   2.067558   5.900377
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505030   0.000000
    18  C    2.633067   1.384671   0.000000
    19  N    2.569148   1.402232   2.204471   0.000000
    20  C    3.704230   2.260367   2.206188   1.366088   0.000000
    21  N    3.773418   2.292903   1.413503   2.221973   1.348081
    22  H   10.774708  10.027917   8.863843  10.641849   9.971977
    23  H    9.692392   8.881425   7.624920   9.526166   8.813845
    24  H    9.252177   8.642664   7.539040   9.398538   8.889933
    25  H    9.932348   8.928041   7.761143   9.246894   8.380514
    26  H    9.497519   8.681689   7.666375   9.104270   8.446643
    27  H    8.195853   6.958505   5.718382   7.089854   6.031857
    28  H    6.944125   6.359787   5.465306   7.051385   6.705316
    29  H    4.586335   3.837967   2.927726   4.565850   4.308096
    30  H    8.839861   8.234893   6.999691   9.123434   8.604493
    31  H   10.126577   9.558648   8.373713  10.415788   9.895106
    32  H    8.535801   8.087051   7.003056   9.029422   8.665869
    33  H    9.722528   8.823345   7.534479   9.390915   8.599517
    34  H    9.449097   8.683830   7.533857   9.295088   8.652796
    35  H    8.033977   6.892653   5.530370   7.264091   6.297637
    36  H    6.905945   6.292999   5.347316   7.000764   6.628391
    37  H    4.814408   3.933914   3.035930   4.477302   4.099541
    38  H    2.198596   2.822907   2.993546   4.177506   4.893027
    39  H    2.198050   2.824329   3.019404   4.159381   4.882352
    40  H    2.174388   3.473996   4.118694   4.716208   5.733229
    41  H    1.099326   2.138442   3.333656   2.852301   4.076530
    42  H    1.099405   2.139515   3.315191   2.880048   4.092307
    43  H    3.050374   2.214838   1.077656   3.259714   3.231447
    44  H    2.864499   2.154675   3.188189   1.015078   2.120280
    45  H    4.676859   3.292102   3.258744   2.158800   1.078895
    46  O    7.401868   5.936570   4.850088   5.628565   4.313285
    47  H    7.786210   6.291253   5.346526   5.779868   4.422203
    48  H    8.179793   6.743404   5.581773   6.522334   5.227159
    49  Mg   5.617404   4.231117   2.995361   4.277880   3.183514
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.833608   0.000000
    23  H    7.587200   1.773490   0.000000
    24  H    7.727213   1.767970   1.777821   0.000000
    25  H    7.380105   2.504228   2.545571   3.104273   0.000000
    26  H    7.510019   2.505069   3.099344   2.552193   1.757485
    27  H    5.033397   4.835169   3.798174   4.657083   2.815643
    28  H    5.730328   4.167892   3.835319   2.786882   3.853544
    29  H    3.333617   6.283961   5.368518   4.901422   5.408426
    30  H    7.286676   6.671772   5.014021   5.882787   7.067408
    31  H    8.627695   8.115941   6.508388   7.498032   8.580743
    32  H    7.437818   8.353992   6.694828   7.400502   8.648312
    33  H    7.385581   7.684369   5.963711   7.295961   7.448168
    34  H    7.526360   9.170335   7.419883   8.557826   8.944888
    35  H    5.086085   6.456426   4.762948   5.983531   5.471898
    36  H    5.613270   9.600356   7.864898   8.560669   9.161892
    37  H    3.198587   9.451129   7.844918   8.300243   8.532947
    38  H    4.371344  10.070711   8.846546   8.463466   9.640307
    39  H    4.379535   9.238499   8.258947   7.589282   8.825102
    40  H    5.487892  10.927014   9.907242   9.247963  10.576167
    41  H    4.333202  11.053606  10.114901   9.532034  10.180564
    42  H    4.329537  11.753513  10.598863  10.236924  10.890215
    43  H    2.186964   8.208974   6.915469   6.808382   7.360023
    44  H    3.194722  11.556755  10.491001  10.312005  10.120768
    45  H    2.170858  10.440953   9.319077   9.495601   8.649768
    46  O    3.644910   7.850799   6.583510   7.443861   5.873212
    47  H    4.027969   8.405225   7.267433   8.082015   6.255848
    48  H    4.469908   7.617431   6.305105   7.370941   5.688376
    49  Mg   2.068503   7.421960   6.064394   6.588679   5.839328
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.875367   0.000000
    28  H    2.814599   4.214682   0.000000
    29  H    4.938680   4.248175   2.550618   0.000000
    30  H    7.699912   6.195598   6.732002   6.479459   0.000000
    31  H    9.344959   7.664699   8.503066   8.177523   1.773648
    32  H    9.197241   7.447324   7.857136   7.135727   1.777505
    33  H    8.537999   6.020640   8.025271   7.493014   2.539740
    34  H    9.895701   7.283085   8.981879   8.060677   3.099712
    35  H    6.544217   3.413117   6.026394   5.287246   3.695047
    36  H    9.753343   7.162959   8.152063   6.589420   3.929350
    37  H    8.939911   6.205092   7.110497   4.999363   5.425755
    38  H    9.285513   8.054616   6.641171   4.524635   7.208020
    39  H    8.200022   7.580044   5.448547   3.520517   7.672308
    40  H    9.959845   9.228858   7.192053   5.265016   8.732175
    41  H    9.597348   8.595793   7.050526   4.834556   9.697682
    42  H   10.531787   9.016647   7.999508   5.602280   9.345560
    43  H    7.250405   5.499228   4.942692   2.542217   6.076629
    44  H    9.924466   7.988554   7.878508   5.442603  10.113864
    45  H    8.824186   6.209680   7.352441   5.099899   9.294651
    46  O    6.802215   3.075026   6.397495   5.112650   7.032663
    47  H    7.164087   3.570203   6.914004   5.652595   8.005523
    48  H    6.828566   2.961739   6.690423   5.662206   6.702573
    49  Mg   6.364552   3.233535   5.177818   3.414818   6.089169
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768884   0.000000
    33  H    2.501339   3.101933   0.000000
    34  H    2.504657   2.556169   1.757026   0.000000
    35  H    4.780679   4.591323   2.821683   3.901713   0.000000
    36  H    4.227025   2.887126   3.849183   2.784070   4.215562
    37  H    6.319436   4.951320   5.408379   4.930369   4.250264
    38  H    8.388597   6.717665   8.407867   7.997997   7.235263
    39  H    9.095015   7.562497   9.042524   8.953018   7.512999
    40  H    9.961193   8.296875  10.097246   9.730446   8.830002
    41  H   11.058218   9.496170  10.636582  10.454603   8.807777
    42  H   10.498800   8.853084  10.116238   9.666803   8.581423
    43  H    7.494826   6.104713   6.865903   6.888561   5.051225
    44  H   11.379341   9.962234  10.358088  10.206081   8.243563
    45  H   10.542054   9.406980   9.045154   9.150195   6.656302
    46  O    8.194412   7.693693   6.142082   6.868977   3.488316
    47  H    9.156766   8.666923   7.055163   7.777100   4.433272
    48  H    7.762689   7.458818   5.570595   6.438229   3.026709
    49  Mg   7.442627   6.599444   5.860886   6.375236   3.253165
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.555073   0.000000
    38  H    5.462959   4.027335   0.000000
    39  H    6.672526   5.080295   1.785268   0.000000
    40  H    7.212304   5.735349   1.766866   1.767169   0.000000
    41  H    7.963116   5.829217   3.094817   2.534883   2.492299
    42  H    7.000853   4.957488   2.539409   3.095071   2.490739
    43  H    4.765341   2.812430   2.629709   2.695706   3.967777
    44  H    7.850836   5.334564   4.763404   4.734044   5.025486
    45  H    7.282478   4.795243   5.954987   5.938377   6.760728
    46  O    6.277609   4.813944   7.601938   7.605922   8.932964
    47  H    7.162151   5.564609   8.221155   8.152558   9.457530
    48  H    6.246790   5.159523   8.189278   8.251270   9.599406
    49  Mg   5.176565   3.392227   5.658089   5.643899   6.994143
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759727   0.000000
    43  H    3.819257   3.778620   0.000000
    44  H    2.895027   2.941834   4.218539   0.000000
    45  H    4.952280   4.974680   4.247826   2.548956   0.000000
    46  O    7.933892   7.935281   5.066179   6.427934   4.154843
    47  H    8.229002   8.300812   5.710090   6.473412   4.035067
    48  H    8.760615   8.708481   5.663452   7.345060   5.096225
    49  Mg   6.212763   6.230767   3.084493   5.221537   3.533902
                   46         47         48         49
    46  O    0.000000
    47  H    0.979003   0.000000
    48  H    0.968583   1.584966   0.000000
    49  Mg   1.995029   2.727944   2.623827   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.576090   -2.878774   -1.522085
      2          6           0        3.742079   -3.592767   -0.422120
      3          6           0        2.413938   -2.927853   -0.199496
      4          6           0        1.935728   -2.116808    0.817269
      5          7           0        1.375947   -2.963414   -1.139615
      6          6           0        0.335739   -2.199971   -0.697895
      7          7           0        0.638493   -1.653815    0.495949
      8          6           0        3.185059    3.971496   -1.811368
      9          6           0        2.862227    4.129012   -0.299248
     10          6           0        1.689553    3.290838    0.124598
     11          6           0        1.607997    2.076698    0.785995
     12          7           0        0.362871    3.602270   -0.205140
     13          6           0       -0.462162    2.611731    0.242287
     14          7           0        0.261876    1.649603    0.849170
     15          6           0       -3.945340   -0.026712   -3.064271
     16          6           0       -4.792462   -0.336406   -1.810658
     17          6           0       -3.966973   -0.387642   -0.553257
     18          6           0       -2.616638   -0.170377   -0.337137
     19          7           0       -4.482118   -0.693458    0.714559
     20          6           0       -3.474274   -0.658346    1.636087
     21          7           0       -2.310891   -0.343891    1.031951
     22          1           0        5.541669   -3.381279   -1.640914
     23          1           0        4.767826   -1.832237   -1.257636
     24          1           0        4.070857   -2.900497   -2.496063
     25          1           0        4.297182   -3.590334    0.522118
     26          1           0        3.597046   -4.646402   -0.695783
     27          1           0        2.434808   -1.864737    1.739379
     28          1           0        1.391286   -3.489763   -2.006805
     29          1           0       -0.594440   -2.089818   -1.230467
     30          1           0        3.418142    2.929654   -2.059608
     31          1           0        4.053706    4.585477   -2.071333
     32          1           0        2.348618    4.296621   -2.443069
     33          1           0        3.735066    3.833050    0.292777
     34          1           0        2.674291    5.186220   -0.068927
     35          1           0        2.423886    1.505776    1.201895
     36          1           0        0.062783    4.444065   -0.685594
     37          1           0       -1.534682    2.626636    0.135050
     38          1           0       -3.450423    0.949349   -2.985218
     39          1           0       -3.183794   -0.798047   -3.235614
     40          1           0       -4.588780    0.002064   -3.948862
     41          1           0       -5.309307   -1.296943   -1.947618
     42          1           0       -5.578380    0.424740   -1.702572
     43          1           0       -1.868232    0.103828   -1.062425
     44          1           0       -5.453457   -0.907291    0.917442
     45          1           0       -3.619018   -0.857619    2.686494
     46          8           0        0.425288   -0.274484    3.438998
     47          1           0        0.111897   -0.773093    4.221061
     48          1           0        1.294805    0.104339    3.635435
     49         12           0       -0.326023   -0.187806    1.592879
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2075403      0.1615459      0.1216690
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1785.6704768940 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12372 LenP2D=   47998.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.53D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.001326    0.000705    0.002999 Ang=   0.38 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.391407566     A.U. after   11 cycles
            NFock= 11  Conv=0.49D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12372 LenP2D=   47998.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000124936    0.000203702    0.000116331
      3        6          -0.000858527    0.000600379   -0.000595354
      4        6           0.000795153   -0.000405486    0.002560121
      5        7           0.000595215   -0.000304562    0.000145524
      6        6           0.001718732   -0.000474502   -0.000389776
      7        7          -0.005267605    0.000365046   -0.004148206
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000016198   -0.000147597   -0.000001750
     10        6          -0.000350962   -0.000292966    0.000628691
     11        6           0.000922149    0.000755530    0.000412303
     12        7           0.000261490    0.000033545   -0.000553180
     13        6           0.000655253    0.000469173   -0.000831587
     14        7          -0.004556646   -0.001251427   -0.001979012
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000025423   -0.000044103    0.000033991
     17        6          -0.000569104    0.000386388    0.000712980
     18        6           0.000240693   -0.000162126    0.000195477
     19        7          -0.000095581   -0.000045723   -0.000642959
     20        6           0.000644671   -0.000262727    0.000307722
     21        7          -0.001192507   -0.000017284   -0.003034567
     22        1          -0.000054086    0.000015320    0.000055500
     23        1          -0.000021571   -0.000068250    0.000008401
     24        1           0.000001390    0.000020673    0.000052906
     25        1          -0.000046632    0.000053722    0.000152323
     26        1           0.000007607   -0.000220276   -0.000094269
     27        1           0.000025563    0.000527631   -0.000028230
     28        1          -0.000173734    0.000137227   -0.000155595
     29        1           0.000133095    0.000373647   -0.000032352
     30        1          -0.000052549   -0.000081524    0.000010315
     31        1          -0.000029651    0.000017636    0.000035458
     32        1          -0.000038884    0.000015649    0.000002818
     33        1           0.000016923    0.000000071   -0.000012329
     34        1           0.000033143    0.000108273   -0.000001664
     35        1           0.000329281   -0.000736932    0.001220381
     36        1          -0.000097515   -0.000191636    0.000031590
     37        1           0.000162792   -0.000285881    0.000049573
     38        1           0.000023970   -0.000030196    0.000044919
     39        1           0.000053092    0.000080161    0.000003503
     40        1           0.000073161    0.000024216    0.000060388
     41        1           0.000047238   -0.000067443   -0.000087263
     42        1           0.000024142    0.000040444   -0.000066528
     43        1          -0.000133500    0.000186265    0.000088050
     44        1          -0.000052121    0.000034772    0.000071154
     45        1          -0.000139125   -0.000018830    0.000032816
     46        8           0.004042723   -0.008507263   -0.002379922
     47        1           0.002416656    0.000734517    0.000679101
     48        1          -0.007970923    0.007294252   -0.001908389
     49       12           0.008528959    0.001299187    0.009755757
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009755757 RMS     0.001834970

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010155382 RMS     0.000932001
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3
 DE= -3.17D-03 DEPred=-2.62D-03 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 3.22D-01 DXNew= 8.4853D-01 9.6551D-01
 Trust test= 1.21D+00 RLast= 3.22D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00616   0.00719
     Eigenvalues ---    0.00759   0.00820   0.00945   0.01189   0.01373
     Eigenvalues ---    0.01432   0.01439   0.01576   0.01678   0.01711
     Eigenvalues ---    0.01840   0.01860   0.01868   0.01871   0.01907
     Eigenvalues ---    0.01934   0.02018   0.02126   0.02154   0.02162
     Eigenvalues ---    0.02276   0.02285   0.02291   0.02727   0.03252
     Eigenvalues ---    0.03874   0.03965   0.04092   0.04656   0.05021
     Eigenvalues ---    0.05303   0.05326   0.05335   0.05377   0.05396
     Eigenvalues ---    0.05442   0.05550   0.05554   0.05573   0.06761
     Eigenvalues ---    0.09340   0.09370   0.09388   0.09837   0.10624
     Eigenvalues ---    0.12213   0.12311   0.12814   0.12836   0.12889
     Eigenvalues ---    0.13672   0.15316   0.15990   0.15993   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16048
     Eigenvalues ---    0.16432   0.17529   0.19750   0.20629   0.22077
     Eigenvalues ---    0.22706   0.22732   0.22773   0.22977   0.23147
     Eigenvalues ---    0.23563   0.23651   0.24674   0.24816   0.24903
     Eigenvalues ---    0.25014   0.27352   0.27428   0.28014   0.31822
     Eigenvalues ---    0.31986   0.32137   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34392   0.35726   0.36006   0.36195
     Eigenvalues ---    0.36315   0.36338   0.36357   0.39336   0.39652
     Eigenvalues ---    0.40149   0.42790   0.42873   0.43044   0.45263
     Eigenvalues ---    0.45399   0.45421   0.45548   0.45578   0.45586
     Eigenvalues ---    0.49217   0.49521   0.49595   0.50974   0.53381
     Eigenvalues ---    0.54332   0.54987   0.559581000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.94633794D-03 EMin= 2.29996000D-03
 Quartic linear search produced a step of  1.46486.
 Iteration  1 RMS(Cart)=  0.15941539 RMS(Int)=  0.00912966
 Iteration  2 RMS(Cart)=  0.02717395 RMS(Int)=  0.00164823
 Iteration  3 RMS(Cart)=  0.00044762 RMS(Int)=  0.00162640
 New curvilinear step failed, DQL= 8.41D-05 SP=-1.25D-02.
 ITry= 1 IFail=1 DXMaxC= 6.96D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15569828 RMS(Int)=  0.00794325
 Iteration  2 RMS(Cart)=  0.02196092 RMS(Int)=  0.00153423
 Iteration  3 RMS(Cart)=  0.00029235 RMS(Int)=  0.00152460
 New curvilinear step failed, DQL= 7.06D-05 SP=-8.32D-03.
 ITry= 2 IFail=1 DXMaxC= 6.70D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15165747 RMS(Int)=  0.00690805
 Iteration  2 RMS(Cart)=  0.01707521 RMS(Int)=  0.00143013
 Iteration  3 RMS(Cart)=  0.00017296 RMS(Int)=  0.00142687
 New curvilinear step failed, DQL= 6.00D-05 SP=-4.58D-03.
 ITry= 3 IFail=1 DXMaxC= 6.44D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14680725 RMS(Int)=  0.00601753
 Iteration  2 RMS(Cart)=  0.01296365 RMS(Int)=  0.00133398
 Iteration  3 RMS(Cart)=  0.00009052 RMS(Int)=  0.00133324
 New curvilinear step failed, DQL= 7.17D-05 SP=-1.46D-03.
 ITry= 4 IFail=1 DXMaxC= 6.18D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14095282 RMS(Int)=  0.00533954
 Iteration  2 RMS(Cart)=  0.01015719 RMS(Int)=  0.00124386
 Iteration  3 RMS(Cart)=  0.00004236 RMS(Int)=  0.00124371
 New curvilinear step failed, DQL= 1.21D-04 SP=-3.87D-04.
 ITry= 5 IFail=1 DXMaxC= 5.92D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13385792 RMS(Int)=  0.00479459
 Iteration  2 RMS(Cart)=  0.00858896 RMS(Int)=  0.00115837
 Iteration  3 RMS(Cart)=  0.00002450 RMS(Int)=  0.00115832
 New curvilinear step failed, DQL= 1.70D-04 SP=-1.75D-04.
 ITry= 6 IFail=1 DXMaxC= 5.66D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12582319 RMS(Int)=  0.00425348
 Iteration  2 RMS(Cart)=  0.00759118 RMS(Int)=  0.00107716
 Iteration  3 RMS(Cart)=  0.00001624 RMS(Int)=  0.00107714
 New curvilinear step failed, DQL= 1.70D-04 SP=-1.18D-04.
 ITry= 7 IFail=1 DXMaxC= 5.40D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11777886 RMS(Int)=  0.00375017
 Iteration  2 RMS(Cart)=  0.00666149 RMS(Int)=  0.00100018
 Iteration  3 RMS(Cart)=  0.00001024 RMS(Int)=  0.00100017
 New curvilinear step failed, DQL= 1.67D-04 SP=-7.04D-05.
 ITry= 8 IFail=1 DXMaxC= 5.13D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10973198 RMS(Int)=  0.00328521
 Iteration  2 RMS(Cart)=  0.00579981 RMS(Int)=  0.00092745
 Iteration  3 RMS(Cart)=  0.00000609 RMS(Int)=  0.00092744
 New curvilinear step failed, DQL= 1.60D-04 SP=-3.63D-05.
 ITry= 9 IFail=1 DXMaxC= 4.86D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10169104 RMS(Int)=  0.00285913
 Iteration  2 RMS(Cart)=  0.00500613 RMS(Int)=  0.00085900
 Iteration  3 RMS(Cart)=  0.00000340 RMS(Int)=  0.00085900
 New curvilinear step failed, DQL= 1.51D-04 SP=-1.93D-05.
 ITry=10 IFail=1 DXMaxC= 4.59D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03526636 RMS(Int)=  0.03973989 XScale=  5.00275069
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03526677 RMS(Int)=  0.02987465 XScale=  2.50165022
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03528478 RMS(Int)=  0.02013981 XScale=  1.66734470
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03538551 RMS(Int)=  0.01073986 XScale=  1.24966923
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03594095 RMS(Int)=  0.00347095 XScale=  0.99753546
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00718819 RMS(Int)=  0.00882601 XScale=  1.18975632
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00722196 RMS(Int)=  0.00692052 XScale=  1.13524426
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00727481 RMS(Int)=  0.00502759 XScale=  1.08541346
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00737164 RMS(Int)=  0.00317812 XScale=  1.03966595
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00763775 RMS(Int)=  0.00173731 XScale=  0.99756486
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00152755 RMS(Int)=  0.00277933 XScale=  1.03104677
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00154026 RMS(Int)=  0.00239399 XScale=  1.02260214
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00155845 RMS(Int)=  0.00203698 XScale=  1.01435491
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00158866 RMS(Int)=  0.00174095 XScale=  1.00636502
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00166186 RMS(Int)=  0.00158182 XScale=  0.99886315
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00033237 RMS(Int)=  0.00168895 XScale=  1.00486714
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00033569 RMS(Int)=  0.00164436 XScale=  1.00340191
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00034029 RMS(Int)=  0.00160867 XScale=  1.00198267
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00034763 RMS(Int)=  0.00158388 XScale=  1.00063809
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00036440 RMS(Int)=  0.00157325 XScale=  0.99946169
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00005357 RMS(Int)=  0.00157240 XScale=  0.99967226
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000167 RMS(Int)=  0.00157240 XScale=  0.99967877
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000168 RMS(Int)=  0.00157239 XScale=  0.99968501
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000170 RMS(Int)=  0.00157238 XScale=  0.99969086
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000173 RMS(Int)=  0.00157238 XScale=  0.99969610
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000181 RMS(Int)=  0.00157238 XScale=  0.99970003
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000030 RMS(Int)=  0.00157239 XScale=  0.99969855
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00157239 XScale=  0.99969853
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00011147 RMS(Int)=  0.00015894 XScale=  5.05587226
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00011160 RMS(Int)=  0.00012097 XScale=  2.52888393
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00011180 RMS(Int)=  0.00008389 XScale=  1.68654857
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00011213 RMS(Int)=  0.00004964 XScale=  1.26534612
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00011295 RMS(Int)=  0.00003022 XScale=  1.01248681
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000568 RMS(Int)=  0.00003018 XScale=  1.01245420
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00006   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00026   0.00000   0.00000  -0.00005  -5.00429
    Z1        5.81251   0.00012   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00009   0.00000   0.00000  -0.00001  -3.86642
    Y8        7.95290  -0.00008   0.00000   0.00000   0.00006   7.95297
    Z8        5.10348   0.00018   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00022   0.00000   0.00000   0.00001   9.87686
   Y15        0.52825  -0.00002   0.00000   0.00000  -0.00001   0.52824
   Z15        4.60240   0.00023   0.00000   0.00000   0.00000   4.60240
    R1        2.93686  -0.00010  -0.00022  -0.00036   0.00042   2.93728
    R2        2.06921   0.00006   0.00006   0.00006   0.00013   2.06933
    R3        2.07176  -0.00006   0.00031  -0.00016   0.00015   2.07191
    R4        2.07385   0.00004  -0.00029   0.00014  -0.00015   2.07370
    R5        2.83813   0.00021  -0.00168   0.00243  -0.00026   2.83787
    R6        2.06986  -0.00008  -0.00050  -0.00005  -0.00055   2.06931
    R7        2.07532   0.00019   0.00029   0.00069   0.00098   2.07631
    R8        2.61868  -0.00035  -0.00062  -0.00107  -0.00292   2.61576
    R9        2.64731   0.00053   0.00362  -0.00081   0.00315   2.65046
   R10        2.67276  -0.00055   0.00263  -0.00240  -0.00081   2.67195
   R11        2.03785   0.00010   0.00078  -0.00110  -0.00032   2.03753
   R12        2.57724   0.00007  -0.00943   0.00442  -0.00487   2.57237
   R13        1.91721  -0.00023   0.00108  -0.00108   0.00000   1.91720
   R14        2.54602   0.00037   0.00826  -0.00267   0.00535   2.55137
   R15        2.03617   0.00017   0.00069   0.00067   0.00136   2.03753
   R16        3.91074  -0.00102  -0.02425  -0.00751  -0.03331   3.87743
   R17        2.93701  -0.00013  -0.00001  -0.00055  -0.00031   2.93670
   R18        2.07129   0.00009  -0.00075   0.00050  -0.00025   2.07104
   R19        2.06932   0.00005   0.00035  -0.00002   0.00033   2.06965
   R20        2.07387  -0.00003  -0.00018  -0.00006  -0.00024   2.07363
   R21        2.83921  -0.00007  -0.00036   0.00182   0.00012   2.83934
   R22        2.07003  -0.00001  -0.00041   0.00022  -0.00019   2.06985
   R23        2.07531   0.00011  -0.00011   0.00049   0.00038   2.07569
   R24        2.61728  -0.00017   0.00013  -0.00121  -0.00372   2.61356
   R25        2.64953   0.00026   0.00310  -0.00064   0.00327   2.65280
   R26        2.67144  -0.00069   0.00125  -0.00161  -0.00205   2.66939
   R27        2.03933  -0.00007   0.00092  -0.00127  -0.00034   2.03898
   R28        2.57866  -0.00018  -0.00804   0.00384  -0.00334   2.57532
   R29        1.91740  -0.00019   0.00128  -0.00099   0.00028   1.91768
   R30        2.54814   0.00016   0.00868  -0.00293   0.00551   2.55365
   R31        2.03707   0.00015   0.00105   0.00044   0.00149   2.03856
   R32        3.90712  -0.00126  -0.02659  -0.00655  -0.03538   3.87174
   R33        2.91843  -0.00006  -0.00299   0.00017  -0.00278   2.91565
   R34        2.07344  -0.00004  -0.00012  -0.00014  -0.00026   2.07319
   R35        2.07377  -0.00009   0.00000  -0.00034  -0.00034   2.07342
   R36        2.06780   0.00010   0.00022   0.00020   0.00042   2.06822
   R37        2.84409  -0.00015   0.00044  -0.00028   0.00022   2.84431
   R38        2.07743   0.00008   0.00025   0.00023   0.00048   2.07791
   R39        2.07757   0.00006   0.00025   0.00015   0.00040   2.07797
   R40        2.61665  -0.00044   0.00014   0.00007   0.00019   2.61684
   R41        2.64984   0.00051  -0.00100   0.00214   0.00116   2.65099
   R42        2.67113   0.00017   0.00669   0.00019   0.00693   2.67806
   R43        2.03648   0.00019   0.00092   0.00079   0.00171   2.03818
   R44        2.58153  -0.00030  -0.00676  -0.00015  -0.00688   2.57465
   R45        1.91822  -0.00008   0.00075  -0.00030   0.00045   1.91867
   R46        2.54750   0.00004   0.00499  -0.00055   0.00444   2.55195
   R47        2.03882  -0.00001   0.00030  -0.00010   0.00020   2.03902
   R48        3.90890  -0.00138  -0.02970  -0.00854  -0.03820   3.87070
   R49        1.85005  -0.00065   0.00340  -0.00248   0.00092   1.85097
   R50        1.83036   0.01016  -0.03990   0.05211   0.01221   1.84257
   R51        3.77006   0.00384   0.08246   0.01470   0.09716   3.86722
    A1        1.91686   0.00007  -0.00169   0.00114  -0.00055   1.91631
    A2        1.94087  -0.00002   0.00116  -0.00039   0.00077   1.94163
    A3        1.95196   0.00005   0.00104   0.00038   0.00142   1.95338
    A4        1.88602  -0.00004  -0.00107  -0.00025  -0.00131   1.88471
    A5        1.87609  -0.00005   0.00007  -0.00055  -0.00047   1.87562
    A6        1.88966  -0.00001   0.00041  -0.00038   0.00003   1.88969
    A7        1.95637   0.00053   0.00291   0.00330   0.00317   1.95954
    A8        1.91469  -0.00021   0.00145  -0.00246  -0.00080   1.91390
    A9        1.91269  -0.00011  -0.00083  -0.00052   0.00009   1.91278
   A10        1.89589  -0.00007   0.00462  -0.00077   0.00478   1.90068
   A11        1.92293  -0.00021  -0.00663   0.00124  -0.00445   1.91848
   A12        1.85863   0.00005  -0.00167  -0.00104  -0.00310   1.85553
   A13        2.30912   0.00043   0.00519   0.00434   0.00811   2.31723
   A14        2.14661  -0.00015  -0.01060   0.00346  -0.00636   2.14026
   A15        1.82509  -0.00027   0.00663  -0.00783  -0.00082   1.82427
   A16        1.91922   0.00047  -0.00797   0.00965   0.00135   1.92057
   A17        2.21994   0.00009   0.00424  -0.00151   0.00289   2.22283
   A18        2.14388  -0.00056   0.00395  -0.00826  -0.00416   2.13971
   A19        1.91088   0.00000  -0.00142   0.00311   0.00140   1.91228
   A20        2.18411  -0.00011   0.00357  -0.00456  -0.00086   2.18326
   A21        2.18805   0.00011  -0.00224   0.00164  -0.00044   2.18760
   A22        1.92040  -0.00016  -0.00059   0.00038  -0.00103   1.91937
   A23        2.15985   0.00033  -0.00122   0.00408   0.00332   2.16318
   A24        2.20250  -0.00017   0.00182  -0.00475  -0.00255   2.19995
   A25        1.84909  -0.00004   0.00325  -0.00493  -0.00085   1.84824
   A26        2.13998   0.00321   0.03086   0.01909   0.04722   2.18720
   A27        2.28117  -0.00319  -0.03066  -0.01617  -0.04534   2.23582
   A28        1.93998  -0.00003   0.00115  -0.00026   0.00089   1.94087
   A29        1.91657   0.00002  -0.00333   0.00115  -0.00218   1.91439
   A30        1.95162   0.00003   0.00115  -0.00006   0.00109   1.95271
   A31        1.88651  -0.00001  -0.00040  -0.00018  -0.00058   1.88593
   A32        1.88947   0.00002   0.00204  -0.00056   0.00148   1.89095
   A33        1.87742  -0.00002  -0.00064  -0.00012  -0.00076   1.87665
   A34        1.96065   0.00006   0.00524   0.00428   0.00637   1.96702
   A35        1.91021  -0.00002  -0.00033  -0.00206  -0.00246   1.90774
   A36        1.91469  -0.00002  -0.00127  -0.00040   0.00014   1.91483
   A37        1.89518  -0.00003  -0.00019  -0.00149  -0.00070   1.89448
   A38        1.92230  -0.00001  -0.00348   0.00021  -0.00232   1.91999
   A39        1.85783   0.00002  -0.00021  -0.00086  -0.00149   1.85633
   A40        2.30464   0.00004  -0.00304   0.00204  -0.00446   2.30017
   A41        2.15110   0.00014  -0.00211   0.00598   0.00668   2.15778
   A42        1.82483  -0.00018   0.00632  -0.00787  -0.00116   1.82367
   A43        1.92012   0.00019  -0.00569   0.00791   0.00231   1.92243
   A44        2.21842   0.00011  -0.00587   0.00072  -0.00608   2.21234
   A45        2.14463  -0.00031   0.01201  -0.00865   0.00243   2.14707
   A46        1.91108   0.00004  -0.00316   0.00496   0.00130   1.91237
   A47        2.18401  -0.00005   0.00419  -0.00434   0.00006   2.18407
   A48        2.18791   0.00002  -0.00115  -0.00030  -0.00121   2.18670
   A49        1.91864  -0.00020   0.00186  -0.00206  -0.00169   1.91695
   A50        2.16385   0.00033  -0.00157   0.00435   0.00352   2.16738
   A51        2.20047  -0.00014  -0.00014  -0.00268  -0.00213   2.19834
   A52        1.85003   0.00015   0.00058  -0.00242  -0.00076   1.84926
   A53        2.15955   0.00150   0.01440   0.00513   0.01307   2.17262
   A54        2.26961  -0.00168  -0.01432  -0.00450  -0.01368   2.25593
   A55        1.94693   0.00005   0.00118   0.00024   0.00142   1.94835
   A56        1.94598   0.00005   0.00119   0.00036   0.00155   1.94753
   A57        1.91659  -0.00002  -0.00166   0.00039  -0.00127   1.91531
   A58        1.90022  -0.00004   0.00130  -0.00106   0.00023   1.90045
   A59        1.87558  -0.00003  -0.00100  -0.00021  -0.00121   1.87437
   A60        1.87583  -0.00002  -0.00116   0.00025  -0.00090   1.87493
   A61        1.96508  -0.00011   0.00534   0.00078   0.00620   1.97128
   A62        1.90919   0.00015  -0.00044   0.00070   0.00040   1.90959
   A63        1.91037   0.00002   0.00024   0.00025   0.00030   1.91068
   A64        1.90944  -0.00001  -0.00258  -0.00078  -0.00341   1.90604
   A65        1.91083   0.00000  -0.00230  -0.00079  -0.00312   1.90772
   A66        1.85572  -0.00003  -0.00059  -0.00021  -0.00080   1.85491
   A67        2.29154   0.00020   0.00759   0.00274   0.01034   2.30189
   A68        2.16676  -0.00022  -0.00633  -0.00380  -0.01011   2.15664
   A69        1.82489   0.00002  -0.00126   0.00105  -0.00023   1.82465
   A70        1.92075  -0.00005   0.00053  -0.00167  -0.00112   1.91964
   A71        2.22955   0.00009  -0.00328   0.00246  -0.00087   2.22868
   A72        2.13281  -0.00004   0.00269  -0.00086   0.00178   2.13459
   A73        1.91057   0.00001   0.00372  -0.00092   0.00281   1.91337
   A74        2.18731  -0.00005  -0.00278   0.00023  -0.00256   2.18476
   A75        2.18530   0.00004  -0.00094   0.00069  -0.00025   2.18505
   A76        1.91811  -0.00009   0.00113  -0.00019   0.00094   1.91904
   A77        2.15680   0.00018  -0.00224   0.00182  -0.00042   2.15638
   A78        2.20828  -0.00010   0.00111  -0.00163  -0.00052   2.20776
   A79        1.85046   0.00012  -0.00413   0.00177  -0.00238   1.84807
   A80        2.04986  -0.00096  -0.00191  -0.00108  -0.00301   2.04685
   A81        2.38063   0.00085   0.00643  -0.00084   0.00563   2.38626
   A82        1.90134   0.00115  -0.00938   0.01671  -0.00020   1.90113
   A83        2.26632  -0.00274  -0.01881  -0.01927  -0.04552   2.22080
   A84        2.10453   0.00191   0.05114   0.01230   0.05598   2.16051
   A85        1.88216  -0.00070   0.00761   0.00411   0.00079   1.88295
   A86        1.82351   0.00208   0.03349   0.02257   0.05708   1.88059
   A87        1.85896   0.00015  -0.00727   0.00052  -0.00468   1.85428
   A88        1.81560   0.00186   0.04000   0.02527   0.06482   1.88042
   A89        1.83836  -0.00007  -0.01575  -0.01040  -0.02326   1.81511
   A90        2.22562  -0.00316  -0.04976  -0.03707  -0.08767   2.13796
    D1        3.12350   0.00003   0.00613  -0.00041   0.00546   3.12897
    D2        1.01577  -0.00009  -0.00260   0.00009  -0.00214   1.01363
    D3       -1.01900   0.00004  -0.00094   0.00306   0.00201  -1.01699
    D4        1.03673   0.00005   0.00782  -0.00059   0.00697   1.04370
    D5       -1.07100  -0.00006  -0.00091  -0.00010  -0.00064  -1.07164
    D6       -3.10577   0.00006   0.00076   0.00287   0.00351  -3.10226
    D7       -1.07826   0.00004   0.00576  -0.00009   0.00541  -1.07284
    D8        3.09720  -0.00007  -0.00297   0.00040  -0.00220   3.09500
    D9        1.06243   0.00006  -0.00130   0.00338   0.00195   1.06438
   D10       -1.84035  -0.00012  -0.03017  -0.01041  -0.03910  -1.87945
   D11        1.21533  -0.00006  -0.00943  -0.01118  -0.02002   1.19531
   D12        0.27822  -0.00009  -0.02336  -0.01191  -0.03477   0.24346
   D13       -2.94928  -0.00003  -0.00262  -0.01268  -0.01569  -2.96497
   D14        2.30796  -0.00020  -0.02640  -0.01290  -0.03823   2.26974
   D15       -0.91954  -0.00014  -0.00565  -0.01367  -0.01915  -0.93868
   D16        3.05493   0.00020   0.01207   0.01376   0.02333   3.07826
   D17       -0.10548   0.00028   0.02293   0.00614   0.02895  -0.07654
   D18       -0.01223   0.00015  -0.00514   0.01411   0.00703  -0.00520
   D19        3.11054   0.00023   0.00572   0.00648   0.01265   3.12319
   D20       -3.07016  -0.00007  -0.01739   0.00364  -0.01163  -3.08179
   D21        0.08884  -0.00013  -0.01170  -0.00813  -0.01892   0.06992
   D22        0.00582   0.00000  -0.00134   0.00344   0.00332   0.00914
   D23       -3.11837  -0.00005   0.00435  -0.00832  -0.00397  -3.12233
   D24        0.01424  -0.00025   0.00976  -0.02652  -0.01478  -0.00054
   D25       -2.97192   0.00024  -0.00599  -0.01259  -0.01577  -2.98769
   D26       -3.10951  -0.00033  -0.00056  -0.01937  -0.02016  -3.12967
   D27        0.18752   0.00015  -0.01630  -0.00544  -0.02116   0.16636
   D28        0.00300  -0.00017   0.00772  -0.02071  -0.01298  -0.00999
   D29       -3.10872   0.00000   0.00721  -0.01064  -0.00500  -3.11371
   D30        3.12713  -0.00011   0.00207  -0.00899  -0.00568   3.12145
   D31        0.01542   0.00006   0.00156   0.00108   0.00231   0.01773
   D32       -0.01036   0.00025  -0.01056   0.02855   0.01676   0.00640
   D33        2.95837   0.00055   0.01578   0.01759   0.02943   2.98780
   D34        3.10045   0.00009  -0.01010   0.01837   0.00869   3.10914
   D35       -0.21401   0.00039   0.01623   0.00740   0.02136  -0.19265
   D36        1.50431  -0.00205  -0.10874  -0.11370  -0.22473   1.27957
   D37       -2.85471   0.00067  -0.04724  -0.07384  -0.12309  -2.97780
   D38       -0.46179  -0.00172  -0.09075  -0.10391  -0.19637  -0.65815
   D39       -1.43965  -0.00198  -0.13491  -0.09840  -0.23323  -1.67288
   D40        0.48452   0.00074  -0.07341  -0.05854  -0.13159   0.35293
   D41        2.87744  -0.00164  -0.11692  -0.08861  -0.20486   2.67258
   D42       -1.03885  -0.00001  -0.00402   0.00195  -0.00167  -1.04052
   D43        1.06771  -0.00002  -0.00108   0.00145  -0.00008   1.06763
   D44        3.10008  -0.00002  -0.00226  -0.00100  -0.00321   3.09686
   D45       -3.12548   0.00001  -0.00209   0.00158  -0.00009  -3.12557
   D46       -1.01892   0.00001   0.00086   0.00109   0.00149  -1.01742
   D47        1.01345   0.00000  -0.00032  -0.00137  -0.00164   1.01181
   D48        1.07503   0.00001   0.00019   0.00101   0.00161   1.07664
   D49       -3.10159   0.00001   0.00313   0.00052   0.00320  -3.09839
   D50       -1.06922   0.00000   0.00195  -0.00194   0.00006  -1.06916
   D51        1.76635  -0.00006   0.01013  -0.00488   0.00320   1.76955
   D52       -1.28494   0.00000  -0.00892  -0.00722  -0.01739  -1.30233
   D53       -0.34885  -0.00006   0.00732  -0.00402   0.00268  -0.34617
   D54        2.88305   0.00000  -0.01172  -0.00636  -0.01791   2.86514
   D55       -2.37687  -0.00005   0.00963  -0.00224   0.00616  -2.37071
   D56        0.85503   0.00001  -0.00941  -0.00458  -0.01444   0.84059
   D57       -3.05508   0.00004  -0.01239  -0.01903  -0.02927  -3.08435
   D58        0.08146  -0.00062  -0.05896  -0.02037  -0.07903   0.00243
   D59        0.00851   0.00000   0.00378  -0.01655  -0.01121  -0.00270
   D60       -3.13814  -0.00066  -0.04279  -0.01788  -0.06096   3.08408
   D61        3.07095  -0.00023   0.01928  -0.00640   0.01135   3.08230
   D62       -0.09073   0.00005   0.01165   0.01023   0.02114  -0.06959
   D63       -0.00139  -0.00018   0.00504  -0.00846  -0.00423  -0.00562
   D64        3.12011   0.00009  -0.00259   0.00817   0.00556   3.12567
   D65       -0.01254   0.00018  -0.01117   0.03546   0.02251   0.00997
   D66        3.04158  -0.00031  -0.00510   0.01570   0.00758   3.04915
   D67        3.13385   0.00081   0.03274   0.03670   0.07007  -3.07926
   D68       -0.09521   0.00032   0.03881   0.01694   0.05514  -0.04007
   D69       -0.00656   0.00031  -0.01250   0.03166   0.01885   0.01229
   D70        3.11350   0.00023  -0.00605   0.01243   0.00754   3.12104
   D71       -3.12801   0.00004  -0.00490   0.01505   0.00903  -3.11898
   D72       -0.00795  -0.00005   0.00155  -0.00419  -0.00228  -0.01023
   D73        0.01150  -0.00030   0.01430  -0.04055  -0.02493  -0.01344
   D74       -3.03505   0.00000   0.00552  -0.01976  -0.01094  -3.04599
   D75       -3.10800  -0.00022   0.00771  -0.02093  -0.01346  -3.12146
   D76        0.12863   0.00008  -0.00107  -0.00013   0.00054   0.12917
   D77       -1.00620   0.00262   0.13676   0.12488   0.26360  -0.74260
   D78       -2.93577  -0.00025   0.07996   0.08697   0.16725  -2.76852
   D79        0.97371   0.00244   0.12444   0.12239   0.24791   1.22162
   D80        2.02548   0.00216   0.14583   0.10036   0.24624   2.27172
   D81        0.09591  -0.00070   0.08903   0.06244   0.14988   0.24579
   D82       -2.27780   0.00199   0.13351   0.09786   0.23055  -2.04725
   D83       -1.06186   0.00001  -0.00131   0.00008  -0.00116  -1.06301
   D84        3.09443   0.00000  -0.00129   0.00006  -0.00128   3.09316
   D85        1.06765  -0.00005  -0.00047  -0.00022  -0.00071   1.06694
   D86        1.06678   0.00003   0.00205  -0.00086   0.00126   1.06804
   D87       -1.06012   0.00002   0.00206  -0.00088   0.00114  -1.05898
   D88       -3.08690  -0.00003   0.00289  -0.00116   0.00171  -3.08519
   D89       -3.13927   0.00003   0.00028  -0.00006   0.00029  -3.13898
   D90        1.01702   0.00002   0.00029  -0.00008   0.00017   1.01718
   D91       -1.00976  -0.00003   0.00112  -0.00036   0.00073  -1.00903
   D92        0.03665  -0.00006   0.00436   0.00174   0.00588   0.04253
   D93       -3.10321  -0.00011   0.00431   0.00315   0.00711  -3.09610
   D94        2.16340   0.00004   0.00557   0.00261   0.00815   2.17154
   D95       -0.97646  -0.00001   0.00552   0.00401   0.00937  -0.96709
   D96       -2.09260  -0.00001   0.00208   0.00146   0.00352  -2.08908
   D97        1.05072  -0.00005   0.00203   0.00287   0.00474   1.05547
   D98       -3.13664  -0.00017   0.00151  -0.00263  -0.00150  -3.13814
   D99        0.01773   0.00008   0.00773   0.00316   0.01082   0.02855
   D100       0.00347  -0.00013   0.00155  -0.00383  -0.00256   0.00091
   D101      -3.12535   0.00012   0.00777   0.00195   0.00975  -3.11559
   D102       3.13909   0.00011   0.00102  -0.00278  -0.00140   3.13769
   D103      -0.00324   0.00005  -0.00102   0.00066  -0.00025  -0.00348
   D104      -0.00116   0.00007   0.00097  -0.00169  -0.00047  -0.00162
   D105       3.13970   0.00001  -0.00108   0.00175   0.00068   3.14038
   D106      -0.00453   0.00013  -0.00350   0.00795   0.00465   0.00012
   D107       3.07698   0.00029   0.00184   0.00583   0.00808   3.08507
   D108       3.12512  -0.00009  -0.00934   0.00257  -0.00690   3.11822
   D109      -0.07655   0.00006  -0.00400   0.00044  -0.00347  -0.08002
   D110      -0.00168   0.00001  -0.00327   0.00687   0.00347   0.00179
   D111       3.13989  -0.00006  -0.00254   0.00269  -0.00009   3.13980
   D112       3.14065   0.00007  -0.00123   0.00343   0.00232  -3.14022
   D113      -0.00097   0.00000  -0.00050  -0.00075  -0.00124  -0.00220
   D114       0.00374  -0.00008   0.00408  -0.00893  -0.00489  -0.00116
   D115      -3.06052  -0.00018  -0.00217  -0.00622  -0.00876  -3.06928
   D116      -3.13784  -0.00002   0.00333  -0.00459  -0.00121  -3.13904
   D117       0.08110  -0.00011  -0.00292  -0.00188  -0.00508   0.07602
   D118      -1.03200  -0.00064  -0.03158  -0.02199  -0.05295  -1.08495
   D119       0.94012   0.00010   0.00312   0.00090   0.00240   0.94252
   D120       3.07589  -0.00050  -0.01606  -0.01657  -0.03333   3.04256
   D121       2.02581  -0.00049  -0.02483  -0.02484  -0.04869   1.97713
   D122      -2.28525   0.00025   0.00987  -0.00195   0.00666  -2.27859
   D123      -0.14948  -0.00036  -0.00930  -0.01942  -0.02907  -0.17855
   D124      -1.61119  -0.00108  -0.04496  -0.01104  -0.06107  -1.67226
   D125       2.67592  -0.00032  -0.04319  -0.01123  -0.04981   2.62611
   D126       0.54965  -0.00049  -0.04560  -0.00816  -0.05424   0.49541
   D127       1.35292   0.00167   0.09783   0.06896   0.16234   1.51525
   D128      -0.64316   0.00243   0.09960   0.06876   0.17360  -0.46956
   D129      -2.76943   0.00227   0.09719   0.07184   0.16916  -2.60027
         Item               Value     Threshold  Converged?
 Maximum Force            0.010155     0.000450     NO 
 RMS     Force            0.000947     0.000300     NO 
 Maximum Displacement     0.698519     0.001800     NO 
 RMS     Displacement     0.176263     0.001200     NO 
 Predicted change in Energy=-4.065574D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384209   -2.648156    3.075851
      2          6           0       -2.989385   -3.300340    1.721325
      3          6           0       -1.747061   -2.691564    1.137171
      4          6           0       -1.529714   -1.850919    0.059173
      5          7           0       -0.480250   -2.855433    1.716417
      6          6           0        0.437678   -2.133559    1.016926
      7          7           0       -0.161405   -1.502519   -0.015418
      8          6           0       -2.046022    4.208528    2.700644
      9          6           0       -2.232259    4.173632    1.158204
     10          6           0       -1.168940    3.370742    0.463753
     11          6           0       -1.173211    2.088420   -0.054336
     12          7           0        0.148588    3.819240    0.280370
     13          6           0        0.886143    2.838819   -0.312932
     14          7           0        0.108862    1.758495   -0.547102
     15          6           0        5.226608    0.279530    2.435484
     16          6           0        5.746525   -0.094340    1.031760
     17          6           0        4.647582   -0.205103    0.009253
     18          6           0        3.281910    0.008304    0.092890
     19          7           0        4.863871   -0.584626   -1.323847
     20          6           0        3.678009   -0.596202   -1.994563
     21          7           0        2.675387   -0.237190   -1.164183
     22          1           0       -4.299485   -3.112167    3.458059
     23          1           0       -3.572022   -1.574187    2.959955
     24          1           0       -2.604997   -2.780972    3.837019
     25          1           0       -3.810083   -3.187748    1.005174
     26          1           0       -2.847069   -4.380921    1.860274
     27          1           0       -2.258714   -1.497479   -0.652291
     28          1           0       -0.279636   -3.431840    2.526849
     29          1           0        1.490644   -2.113357    1.248022
     30          1           0       -2.073015    3.198898    3.126106
     31          1           0       -2.853767    4.790792    3.156721
     32          1           0       -1.097017    4.678884    2.987456
     33          1           0       -3.208649    3.737550    0.921119
     34          1           0       -2.247121    5.198583    0.763542
     35          1           0       -1.998746    1.393662   -0.051631
     36          1           0        0.494877    4.736753    0.541258
     37          1           0        1.926682    2.940110   -0.578900
     38          1           0        4.720931    1.253120    2.433418
     39          1           0        4.535865   -0.478645    2.825245
     40          1           0        6.066048    0.348349    3.134364
     41          1           0        6.288511   -1.049572    1.085245
     42          1           0        6.477744    0.656759    0.699614
     43          1           0        2.716917    0.335545    0.951370
     44          1           0        5.766534   -0.815788   -1.727119
     45          1           0        3.585495   -0.855284   -3.037904
     46          8           0       -0.390436   -0.239247   -3.031810
     47          1           0       -0.126173   -0.742815   -3.829300
     48          1           0       -1.227189    0.226656   -3.214827
     49         12           0        0.635329   -0.085780   -1.267671
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554339   0.000000
     3  C    2.537837   1.501736   0.000000
     4  C    3.629750   2.644656   1.384198   0.000000
     5  N    3.213099   2.548279   1.402565   2.203833   0.000000
     6  C    4.371591   3.688132   2.258078   2.206311   1.361242
     7  N    4.610303   3.774375   2.292727   1.413937   2.220651
     8  C    6.996117   7.630996   7.081320   6.630297   7.302047
     9  C    7.179217   7.533300   6.882353   6.164143   7.265597
    10  C    6.925143   7.028431   6.126930   5.249723   6.388170
    11  C    6.092761   5.957365   4.959561   3.957066   5.296928
    12  N    7.881788   7.912752   6.835069   5.917460   6.856305
    13  C    7.734768   7.539707   6.294577   5.288522   6.197562
    14  N    6.689239   6.351119   5.107275   4.010034   5.172901
    15  C    9.117433   8.990441   7.690584   7.472185   6.550822
    16  C    9.698999   9.331134   7.931615   7.548188   6.845809
    17  C    8.937684   8.416350   6.953140   6.392980   6.019412
    18  C    7.771227   7.275167   5.802617   5.158447   4.999067
    19  N    9.573209   8.849961   7.362080   6.662896   6.554341
    20  C    8.932779   8.097797   6.605277   5.736944   6.013868
    21  N    7.778776   7.056819   5.556819   4.667291   5.011097
    22  H    1.095043   2.183578   3.475384   4.562324   4.205447
    23  H    1.096410   2.203014   2.810970   3.558389   3.570298
    24  H    1.097355   2.212161   2.834294   4.036502   3.002840
    25  H    2.181795   1.095031   2.125954   2.807509   3.421124
    26  H    2.183718   1.098734   2.141686   3.373469   2.819511
    27  H    4.060769   3.068915   2.211290   1.078212   3.258489
    28  H    3.248683   2.830001   2.152336   3.186131   1.014540
    29  H    5.233657   4.658713   3.290798   3.256502   2.157427
    30  H    5.992479   6.712171   6.225725   5.933120   6.417090
    31  H    7.458274   8.218586   7.828731   7.447163   8.134667
    32  H    7.676234   8.297720   7.626901   7.169407   7.665629
    33  H    6.741730   7.086628   6.596698   5.898538   7.179420
    34  H    8.258998   8.584870   7.914801   7.120835   8.300420
    35  H    5.294992   5.114527   4.262120   3.280179   4.846300
    36  H    8.718277   8.838976   7.782114   6.908603   7.744233
    37  H    8.531793   8.270548   6.939528   5.942035   6.682074
    38  H    9.018091   8.982764   7.686073   7.371748   6.666827
    39  H    8.215666   8.112336   6.871810   6.806287   5.660391
    40  H    9.914123   9.864608   8.618267   8.484644   7.424878
    41  H   10.003974   9.568172   8.201784   7.925883   7.033892
    42  H   10.668978  10.311598   8.891015   8.415343   7.860220
    43  H    7.116153   6.809873   5.396759   4.859065   4.581431
    44  H   10.495818   9.732979   8.256925   7.582715   7.418921
    45  H    9.442942   8.476886   7.017074   6.062057   6.567681
    46  O    7.215888   6.222308   5.023415   3.667372   5.422006
    47  H    7.869322   6.748952   5.575907   4.279959   5.945040
    48  H    7.244992   6.317486   5.265564   3.889334   5.862965
    49  Mg   6.448925   5.692631   4.271904   3.092514   4.221406
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350128   0.000000
     8  C    7.016106   6.598851   0.000000
     9  C    6.850488   6.155041   1.554034   0.000000
    10  C    5.760603   4.999341   2.544570   1.502513   0.000000
    11  C    4.644101   3.730967   3.584211   2.634378   1.383034
    12  N    6.005156   5.338980   3.290225   2.562152   1.403802
    13  C    5.166641   4.475833   4.422141   3.697350   2.260430
    14  N    4.207421   3.315109   4.603699   3.771181   2.292149
    15  C    5.546995   6.181691   8.270337   8.510592   7.371997
    16  C    5.687045   6.163050   9.056690   9.049451   7.755841
    17  C    4.738949   4.980989   8.457426   8.235632   6.842891
    18  C    3.678461   3.761746   7.268364   6.992204   5.590491
    19  N    5.241144   5.273321   9.322954   8.897003   7.432042
    20  C    4.683191   4.413561   8.825810   8.223292   6.728512
    21  N    3.655242   3.311814   7.549370   6.995272   5.517807
    22  H    5.418258   5.637350   7.697035   7.914899   7.797069
    23  H    4.490651   4.526620   5.986294   6.170794   6.038059
    24  H    4.198802   4.737811   7.103303   7.462004   7.161339
    25  H    4.376634   4.146620   7.790470   7.530130   7.091020
    26  H    4.068345   4.360758   8.667557   8.605305   8.053240
    27  H    3.234411   2.191880   6.621626   5.953159   5.112019
    28  H    2.116587   3.193647   7.843823   7.970517   7.163962
    29  H    1.078217   2.167642   7.388122   7.307142   6.145227
    30  H    6.259978   5.968815   1.095947   2.201840   2.816914
    31  H    7.959834   7.544338   1.095212   2.182023   3.479549
    32  H    7.255871   6.935587   1.097317   2.211383   2.843499
    33  H    6.911932   6.133606   2.177207   1.095315   2.122298
    34  H    7.812340   7.061286   2.184722   1.098409   2.143211
    35  H    4.418061   3.430014   3.937096   3.040801   2.205231
    36  H    6.886996   6.298342   3.376112   2.852192   2.154130
    37  H    5.523216   4.941111   5.305343   4.672890   3.294760
    38  H    5.641126   6.117806   7.389012   7.648687   6.561591
    39  H    4.775343   5.584087   8.081234   8.380347   7.275934
    40  H    6.505533   7.219973   8.994152   9.348792   8.283241
    41  H    5.950793   6.558813   9.986068   9.994534   8.691317
    42  H    6.661003   7.017980   9.448479   9.404406   8.117457
    43  H    3.360908   3.549351   6.383223   6.266422   4.954803
    44  H    6.137019   6.208218  10.290036   9.859011   8.392124
    45  H    5.290026   4.857323   9.501953   8.760342   7.261236
    46  O    4.546037   3.278252   7.442090   6.357833   5.084983
    47  H    5.073264   3.888970   8.416756   7.313156   6.036474
    48  H    5.123488   3.789744   7.177645   5.975968   4.839485
    49  Mg   3.074386   2.051846   6.432592   5.678954   4.266234
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203388   0.000000
    13  C    2.207013   1.362798   0.000000
    14  N    1.412579   2.221026   1.351332   0.000000
    15  C    7.101335   6.554414   5.739633   6.105283   0.000000
    16  C    7.336674   6.871505   5.833946   6.140769   1.542898
    17  C    6.256670   6.042332   4.849504   4.976467   2.541011
    18  C    4.919010   4.937214   3.730443   3.679808   3.056658
    19  N    6.723332   6.648416   5.344553   5.357580   3.874391
    20  C    5.874181   6.093296   4.735163   4.514260   4.773927
    21  N    4.631623   4.992601   3.658941   3.309169   4.442220
    22  H    7.011178   8.827653   8.747876   7.694036  10.163450
    23  H    5.315537   7.078995   7.075425   6.079073   9.007065
    24  H    6.395595   7.987163   7.809750   6.869666   8.524377
    25  H    5.992796   8.080488   7.753156   6.498693   9.784149
    26  H    6.951252   8.872017   8.413342   7.226716   9.339964
    27  H    3.794014   5.910369   5.367380   4.027140   8.289883
    28  H    6.159080   7.603171   6.981730   6.044807   6.640884
    29  H    5.142684   6.158991   5.227432   4.485871   4.592755
    30  H    3.486835   3.663135   4.551181   4.508637   7.892032
    31  H    4.520837   4.269829   5.462198   5.629413   9.282463
    32  H    3.996099   3.101425   4.267473   4.740878   7.723161
    33  H    2.795380   3.418812   4.370117   4.132580   9.241470
    34  H    3.390475   2.806326   4.067509   4.370658   9.102148
    35  H    1.078983   3.256485   3.237180   2.195588   7.722225
    36  H    3.186050   1.014795   2.117754   3.194300   6.770834
    37  H    3.257281   2.161674   1.078759   2.168339   5.201414
    38  H    6.451942   5.668060   4.976191   5.514534   1.097083
    39  H    6.890236   6.648037   5.845869   5.997989   1.097209
    40  H    8.099539   7.430256   6.702068   7.143513   1.094454
    41  H    8.174529   7.877297   6.801475   6.981250   2.171934
    42  H    7.820179   7.087684   6.087088   6.582612   2.172761
    43  H    4.383732   4.379804   3.349115   3.327485   2.916210
    44  H    7.706665   7.554787   6.258937   6.326817   4.338030
    45  H    6.341321   6.683894   5.325258   5.012276   5.825721
    46  O    3.859550   5.266156   4.300749   3.227081   7.855674
    47  H    4.833481   6.146318   5.120325   4.133354   8.303311
    48  H    3.668485   5.197674   4.439657   3.353851   8.577896
    49  Mg   3.077359   4.228773   3.086699   2.048838   5.909877
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505146   0.000000
    18  C    2.639382   1.384774   0.000000
    19  N    2.562877   1.402844   2.204838   0.000000
    20  C    3.699899   2.260157   2.209023   1.362448   0.000000
    21  N    3.778155   2.295110   1.417169   2.221636   1.350433
    22  H   10.766453  10.019745   8.862237  10.640591   9.985067
    23  H    9.630326   8.839848   7.596098   9.512858   8.835533
    24  H    9.210613   8.595743   7.513603   9.340367   8.846283
    25  H   10.044830   9.023310   7.832200   9.350832   8.472664
    26  H    9.639038   8.776875   7.742953   9.165646   8.471157
    27  H    8.299920   7.057252   5.789749   7.212178   6.152940
    28  H    7.049029   6.405279   5.517549   7.027813   6.644318
    29  H    4.715476   3.891303   3.007392   4.508901   4.195316
    30  H    8.739388   8.152817   6.932208   9.068491   8.584772
    31  H   10.116570   9.546504   8.360967  10.417895   9.910576
    32  H    8.569859   8.107000   7.026225   9.045665   8.686076
    33  H    9.741189   8.837216   7.531308   9.427972   8.643417
    34  H    9.590899   8.792366   7.613078   9.400474   8.734634
    35  H    7.960973   6.836185   5.461266   7.254493   6.321398
    36  H    7.152612   6.476876   5.506979   7.133288   6.708437
    37  H    5.137442   4.200188   3.299005   4.648203   4.192463
    38  H    2.198212   2.829907   3.016359   4.185066   4.910672
    39  H    2.197720   2.831451   3.045535   4.163385   4.896967
    40  H    2.172329   3.476302   4.137344   4.710765   5.735922
    41  H    1.099581   2.136243   3.338191   2.837163   4.062694
    42  H    1.099615   2.137498   3.316921   2.870542   4.082526
    43  H    3.061011   2.215255   1.078559   3.260788   3.235795
    44  H    2.851718   2.154060   3.188247   1.015315   2.116998
    45  H    4.670251   3.291797   3.261874   2.155341   1.079001
    46  O    7.361786   5.884799   4.828164   5.535718   4.213733
    47  H    7.651079   6.149176   5.250028   5.585953   4.226057
    48  H    8.171243   6.715210   5.596485   6.429230   5.121240
    49  Mg   5.604621   4.212238   2.977309   4.258236   3.169669
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.847568   0.000000
    23  H    7.604354   1.772764   0.000000
    24  H    7.704889   1.767651   1.777838   0.000000
    25  H    7.448035   2.502373   2.545863   3.104358   0.000000
    26  H    7.537597   2.504429   3.100421   2.554595   1.755635
    27  H    5.118175   4.864868   3.844344   4.682005   2.830361
    28  H    5.706283   4.138663   3.805031   2.747268   3.852159
    29  H    3.277553   6.277538   5.371406   4.891104   5.413963
    30  H    7.263650   6.700515   5.005694   6.045432   6.950180
    31  H    8.632633   8.039755   6.408398   7.606333   8.318701
    32  H    7.458882   8.436690   6.725125   7.658016   8.554183
    33  H    7.400603   7.385432   5.701179   7.166449   6.951872
    34  H    7.582535   8.974474   7.242237   8.558483   8.534153
    35  H    5.073950   6.157420   4.511427   5.737308   5.038560
    36  H    5.692386   9.648791   7.887821   8.774249   9.030260
    37  H    3.316376   9.575607   7.945950   8.530372   8.542272
    38  H    4.398637  10.073407   8.777470   8.480166   9.723136
    39  H    4.408538   9.241174   8.182676   7.570754   8.961403
    40  H    5.506082  10.932714   9.829494   9.245183  10.703989
    41  H    4.332961  11.044917  10.050864   9.469134  10.322781
    42  H    4.327909  11.745743  10.539642  10.205758  10.986946
    43  H    2.192102   8.209756   6.872571   6.808995   7.417426
    44  H    3.194817  11.553534  10.476280  10.242271  10.237343
    45  H    2.172825  10.462502   9.365958   9.449605   8.745366
    46  O    3.589891   8.102637   6.914174   7.651500   6.056804
    47  H    3.899648   8.725592   7.658918   8.310902   6.551414
    48  H    4.432877   8.069334   6.846109   7.789269   6.011481
    49  Mg   2.048286   7.472879   6.147355   6.619791   5.877900
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.869545   0.000000
    28  H    2.817231   4.214906   0.000000
    29  H    4.932794   4.248315   2.551017   0.000000
    30  H    7.723675   6.030484   6.895072   6.666853   0.000000
    31  H    9.262890   7.375975   8.639130   8.377608   1.773312
    32  H    9.295875   7.262559   8.164810   7.473698   1.778244
    33  H    8.180606   5.548290   7.909339   7.511547   2.538066
    34  H    9.660727   6.844119   9.025766   8.226183   3.100122
    35  H    6.141729   2.964300   5.734925   5.115088   3.655463
    36  H    9.800019   6.918994   8.442058   6.958094   3.954808
    37  H    9.073906   6.100420   7.423966   5.391225   5.458170
    38  H    9.452277   8.111895   6.852974   4.813843   7.100956
    39  H    8.406346   7.700493   5.656806   3.799117   7.569157
    40  H   10.170199   9.329925   7.411249   5.527441   8.623808
    41  H    9.754864   8.733539   7.134002   4.917078   9.598423
    42  H   10.661964   9.099126   8.106640   5.731096   9.244772
    43  H    7.350448   5.539730   5.065042   2.754790   5.989300
    44  H    9.988679   8.125550   7.841947   5.368275  10.056342
    45  H    8.820438   6.344946   7.248748   4.933589   9.297857
    46  O    6.864473   3.276541   6.411210   5.036637   7.250645
    47  H    7.280820   3.900081   6.903263   5.501971   8.228303
    48  H    7.043467   3.256267   6.873812   5.725321   7.053869
    49  Mg   6.352902   3.278273   5.141173   3.342356   6.117966
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768429   0.000000
    33  H    2.496633   3.100782   0.000000
    34  H    2.502322   2.557073   1.756128   0.000000
    35  H    4.750271   4.565288   2.811391   3.899182   0.000000
    36  H    4.249350   2.919137   3.854712   2.789489   4.212592
    37  H    6.342916   4.988486   5.409029   4.931885   4.251882
    38  H    8.391325   6.774315   8.446164   8.179787   7.165841
    39  H    9.082042   7.639095   9.021058   9.082424   7.381266
    40  H    9.964883   8.371656  10.119543   9.912333   8.734080
    41  H   11.044551   9.538325  10.636706  10.583003   8.714385
    42  H   10.497842   8.876301  10.166934   9.836438   8.541561
    43  H    7.466278   6.128323   6.832780   6.951697   4.935898
    44  H   11.383989   9.976320  10.406726  10.324472   8.245513
    45  H   10.569562   9.426447   9.106502   9.226034   6.720069
    46  O    8.346688   7.805052   6.275579   6.886362   3.759590
    47  H    9.320142   8.763876   7.220929   7.803386   4.726716
    48  H    8.004605   7.635941   5.775691   6.448856   3.458758
    49  Mg   7.451844   6.618848   5.846778   6.352860   3.256662
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.555924   0.000000
    38  H    5.794437   4.441602   0.000000
    39  H    6.981873   5.484881   1.785157   0.000000
    40  H    7.551175   6.135137   1.766147   1.766616   0.000000
    41  H    8.206319   6.141050   3.094716   2.534822   2.490494
    42  H    7.243350   5.249805   2.539314   3.094889   2.488497
    43  H    4.947351   3.122492   2.656028   2.735486   3.997788
    44  H    7.985400   5.492689   4.762744   4.727814   5.007887
    45  H    7.323469   4.816988   5.972432   5.951602   6.760086
    46  O    6.189602   4.636175   7.630332   7.657079   8.947244
    47  H    7.036558   5.323838   8.166996   8.129413   9.382263
    48  H    6.116752   4.925225   8.266585   8.378109   9.670488
    49  Mg   5.152550   3.361251   5.672994   5.667493   7.004219
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759570   0.000000
    43  H    3.833113   3.782906   0.000000
    44  H    2.869931   2.926302   4.219008   0.000000
    45  H    4.934004   4.961896   4.252858   2.544926   0.000000
    46  O    7.887655   7.867544   5.084462   6.320040   4.023378
    47  H    8.086719   8.129059   5.665759   6.256875   3.796767
    48  H    8.752435   8.652966   5.738033   7.225796   4.935973
    49  Mg   6.198675   6.209298   3.071589   5.203198   3.525527
                   46         47         48         49
    46  O    0.000000
    47  H    0.979492   0.000000
    48  H    0.975047   1.590499   0.000000
    49  Mg   2.046445   2.752004   2.712565   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.490732   -2.948383   -1.639320
      2          6           0        3.787185   -3.532028   -0.382200
      3          6           0        2.452543   -2.892131   -0.128281
      4          6           0        2.005560   -1.998836    0.829965
      5          7           0        1.350003   -3.081223   -0.974353
      6          6           0        0.306226   -2.323482   -0.539223
      7          7           0        0.661464   -1.643804    0.571943
      8          6           0        3.196337    3.921746   -1.906749
      9          6           0        3.023757    3.962464   -0.362865
     10          6           0        1.818713    3.197410    0.106290
     11          6           0        1.686592    1.942179    0.671730
     12          7           0        0.500492    3.657655   -0.039061
     13          6           0       -0.366744    2.709496    0.414939
     14          7           0        0.321325    1.640113    0.872189
     15          6           0       -3.996793    0.028572   -3.131717
     16          6           0       -4.829548   -0.274365   -1.868673
     17          6           0       -3.995712   -0.337305   -0.617186
     18          6           0       -2.644405   -0.131655   -0.395199
     19          7           0       -4.516841   -0.650119    0.647150
     20          6           0       -3.516451   -0.631549    1.571887
     21          7           0       -2.345431   -0.316383    0.977703
     22          1           0        5.462775   -3.432929   -1.778836
     23          1           0        4.661708   -1.870474   -1.534467
     24          1           0        3.904879   -3.116632   -2.551820
     25          1           0        4.423452   -3.386299    0.497016
     26          1           0        3.665681   -4.617790   -0.498709
     27          1           0        2.556953   -1.612557    1.672162
     28          1           0        1.332507   -3.696381   -1.780930
     29          1           0       -0.665413   -2.312095   -1.006491
     30          1           0        3.306236    2.892308   -2.266302
     31          1           0        4.094992    4.478823   -2.192360
     32          1           0        2.344823    4.379735   -2.425666
     33          1           0        3.913788    3.536187    0.112370
     34          1           0        2.961862    5.005583   -0.024375
     35          1           0        2.481182    1.246094    0.891494
     36          1           0        0.235798    4.562046   -0.415656
     37          1           0       -1.439052    2.826345    0.429902
     38          1           0       -3.491736    0.999828   -3.059819
     39          1           0       -3.245593   -0.749598   -3.316158
     40          1           0       -4.652772    0.064930   -4.007046
     41          1           0       -5.357914   -1.229730   -1.999762
     42          1           0       -5.607042    0.493998   -1.749196
     43          1           0       -1.893331    0.151475   -1.115626
     44          1           0       -5.490967   -0.858891    0.842997
     45          1           0       -3.668986   -0.839115    2.619690
     46          8           0        0.210661   -0.233951    3.497011
     47          1           0       -0.236157   -0.696941    4.235522
     48          1           0        0.989538    0.238340    3.844872
     49         12           0       -0.381460   -0.165095    1.539311
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2083035      0.1585316      0.1208611
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1780.6020982823 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12364 LenP2D=   47882.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.60D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999961    0.003387    0.002888    0.007648 Ang=   1.01 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.395760597     A.U. after   13 cycles
            NFock= 13  Conv=0.54D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12364 LenP2D=   47882.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000198148    0.000105799    0.000573486
      3        6           0.000303643   -0.000380438    0.000510725
      4        6           0.000901612    0.000391533   -0.000121528
      5        7          -0.000460615   -0.000455714    0.001605998
      6        6           0.001817067   -0.001143245   -0.003295610
      7        7          -0.003057726    0.000055679    0.001529189
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000400947    0.000131708    0.000688198
     10        6           0.000846837    0.000904990    0.000177240
     11        6          -0.000596116   -0.001141698    0.000642402
     12        7          -0.000320095    0.001283585    0.001207561
     13        6          -0.001061103   -0.000341300   -0.004209143
     14        7          -0.000659368    0.000715203    0.003282479
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000162113   -0.000129412   -0.000391445
     17        6          -0.000522528    0.000094744    0.000520694
     18        6           0.000162949    0.000545693   -0.000597671
     19        7           0.001493942   -0.000390720    0.000061189
     20        6          -0.002177310    0.000556661   -0.000354815
     21        7           0.002673767   -0.000364942   -0.000552846
     22        1           0.000000262   -0.000006675    0.000082819
     23        1           0.000118953   -0.000110030   -0.000050650
     24        1           0.000101571   -0.000010580    0.000109635
     25        1           0.000143243    0.000400357   -0.000191414
     26        1          -0.000059494    0.000004354    0.000029172
     27        1           0.000061911   -0.000001843   -0.000496555
     28        1          -0.000261220    0.000232142   -0.000048665
     29        1           0.000057878    0.000278845    0.000113765
     30        1           0.000122253   -0.000152365   -0.000026156
     31        1           0.000045122   -0.000036546    0.000102127
     32        1           0.000073847   -0.000137240   -0.000018678
     33        1           0.000054722   -0.000171694   -0.000249700
     34        1           0.000051499    0.000091567    0.000133343
     35        1           0.000535673   -0.000480702   -0.001461610
     36        1          -0.000109658   -0.000195243    0.000098110
     37        1          -0.000136992    0.000119252    0.000155367
     38        1          -0.000095643   -0.000047561   -0.000070638
     39        1          -0.000099649    0.000091142   -0.000123370
     40        1           0.000005566    0.000021995    0.000003129
     41        1           0.000030939    0.000003627    0.000052271
     42        1          -0.000015487    0.000063133    0.000046345
     43        1          -0.000232269   -0.000269960   -0.000189052
     44        1          -0.000185586    0.000020638    0.000117788
     45        1          -0.000265755   -0.000040780    0.000116337
     46        8           0.005389255   -0.002243768   -0.000974561
     47        1          -0.000026662   -0.000878419    0.002022576
     48        1          -0.001889709    0.003532780    0.000620240
     49       12          -0.002248556   -0.000896494   -0.000910908
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005389255 RMS     0.001023123

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003209668 RMS     0.000560395
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4
 DE= -4.35D-03 DEPred=-4.07D-03 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 8.30D-01 DXNew= 1.4270D+00 2.4892D+00
 Trust test= 1.07D+00 RLast= 8.30D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00453   0.00718
     Eigenvalues ---    0.00756   0.00830   0.00947   0.01164   0.01374
     Eigenvalues ---    0.01428   0.01432   0.01585   0.01674   0.01726
     Eigenvalues ---    0.01840   0.01861   0.01867   0.01907   0.01933
     Eigenvalues ---    0.02003   0.02073   0.02128   0.02161   0.02199
     Eigenvalues ---    0.02275   0.02286   0.02293   0.02688   0.03303
     Eigenvalues ---    0.03797   0.03914   0.04066   0.04505   0.05143
     Eigenvalues ---    0.05286   0.05313   0.05323   0.05362   0.05394
     Eigenvalues ---    0.05552   0.05567   0.05578   0.05646   0.07082
     Eigenvalues ---    0.09372   0.09427   0.09450   0.09994   0.10401
     Eigenvalues ---    0.12189   0.12329   0.12834   0.12857   0.12924
     Eigenvalues ---    0.13583   0.15515   0.15982   0.15987   0.15993
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16011   0.16048
     Eigenvalues ---    0.16463   0.17769   0.19809   0.20563   0.22071
     Eigenvalues ---    0.22691   0.22726   0.22776   0.22988   0.23059
     Eigenvalues ---    0.23566   0.23676   0.24720   0.24875   0.24914
     Eigenvalues ---    0.25024   0.27369   0.27429   0.28018   0.31822
     Eigenvalues ---    0.31990   0.32152   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33844   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34392   0.35728   0.36006   0.36195
     Eigenvalues ---    0.36316   0.36338   0.36358   0.39409   0.39560
     Eigenvalues ---    0.40219   0.42790   0.42877   0.43054   0.45296
     Eigenvalues ---    0.45419   0.45424   0.45548   0.45578   0.45581
     Eigenvalues ---    0.49210   0.49481   0.49610   0.50613   0.53267
     Eigenvalues ---    0.54331   0.55001   0.557001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-3.19329243D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38316   -0.38316
 Iteration  1 RMS(Cart)=  0.13621227 RMS(Int)=  0.00592375
 Iteration  2 RMS(Cart)=  0.01456783 RMS(Int)=  0.00111749
 Iteration  3 RMS(Cart)=  0.00016529 RMS(Int)=  0.00111405
 New curvilinear step failed, DQL= 1.20D-06 SP=-1.75D-01.
 ITry= 1 IFail=1 DXMaxC= 6.74D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13131790 RMS(Int)=  0.00513845
 Iteration  2 RMS(Cart)=  0.01113974 RMS(Int)=  0.00105808
 Iteration  3 RMS(Cart)=  0.00009491 RMS(Int)=  0.00105705
 New curvilinear step failed, DQL= 1.52D-05 SP=-7.84D-03.
 ITry= 2 IFail=1 DXMaxC= 6.31D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12570436 RMS(Int)=  0.00446181
 Iteration  2 RMS(Cart)=  0.00837931 RMS(Int)=  0.00100305
 Iteration  3 RMS(Cart)=  0.00003341 RMS(Int)=  0.00100292
 New curvilinear step failed, DQL= 1.40D-04 SP=-3.18D-04.
 ITry= 3 IFail=1 DXMaxC= 5.89D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11994466 RMS(Int)=  0.00396725
 Iteration  2 RMS(Cart)=  0.00663245 RMS(Int)=  0.00095156
 New curvilinear step failed, DQL= 2.44D-04 SP=-1.37D-02.
 ITry= 4 IFail=1 DXMaxC= 5.47D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11244359 RMS(Int)=  0.00350167
 Iteration  2 RMS(Cart)=  0.00580710 RMS(Int)=  0.00090319
 New curvilinear step failed, DQL= 2.10D-04 SP=-2.10D-02.
 ITry= 5 IFail=1 DXMaxC= 5.04D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10488711 RMS(Int)=  0.00306634
 Iteration  2 RMS(Cart)=  0.00505743 RMS(Int)=  0.00085768
 New curvilinear step failed, DQL= 1.83D-04 SP=-2.46D-02.
 ITry= 6 IFail=1 DXMaxC= 4.61D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09734283 RMS(Int)=  0.00266603
 Iteration  2 RMS(Cart)=  0.00436735 RMS(Int)=  0.00081497
 New curvilinear step failed, DQL= 1.61D-04 SP=-2.65D-02.
 ITry= 7 IFail=1 DXMaxC= 4.18D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08981858 RMS(Int)=  0.00230114
 Iteration  2 RMS(Cart)=  0.00373665 RMS(Int)=  0.00077505
 New curvilinear step failed, DQL= 1.42D-04 SP=-2.70D-02.
 ITry= 8 IFail=1 DXMaxC= 3.75D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08232474 RMS(Int)=  0.00197210
 Iteration  2 RMS(Cart)=  0.00316499 RMS(Int)=  0.00073790
 New curvilinear step failed, DQL= 1.25D-04 SP=-2.66D-02.
 ITry= 9 IFail=1 DXMaxC= 3.32D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07487561 RMS(Int)=  0.00167935
 Iteration  2 RMS(Cart)=  0.00265179 RMS(Int)=  0.00070348
 New curvilinear step failed, DQL= 1.08D-04 SP=-2.58D-02.
 ITry=10 IFail=1 DXMaxC= 2.89D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02872777 RMS(Int)=  0.03305858 XScale=  5.00472434
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02873574 RMS(Int)=  0.02484898 XScale=  2.50388805
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02877800 RMS(Int)=  0.01671883 XScale=  1.66966930
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02891488 RMS(Int)=  0.00877356 XScale=  1.25179476
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02943003 RMS(Int)=  0.00233531 XScale=  0.99909278
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00346539 RMS(Int)=  0.00108895 XScale=  0.99625303
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00069308 RMS(Int)=  0.00198501 XScale=  0.99871914
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00013862 RMS(Int)=  0.00226376 XScale=  0.99902588
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00013870 RMS(Int)=  0.00219275 XScale=  0.99896115
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00013315 RMS(Int)=  0.00219557 XScale=  0.99896381
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00002663 RMS(Int)=  0.00225007 XScale=  0.99901375
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00002663 RMS(Int)=  0.00223640 XScale=  0.99900171
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00002664 RMS(Int)=  0.00222275 XScale=  0.99898975
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00002621 RMS(Int)=  0.00222297 XScale=  0.99898995
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000524 RMS(Int)=  0.00223371 XScale=  0.99899937
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000105 RMS(Int)=  0.00223586 XScale=  0.99900124
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00000105 RMS(Int)=  0.00223533 XScale=  0.99900078
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00000105 RMS(Int)=  0.00223479 XScale=  0.99900031
 RedQX1 iteration     8 Try  4 RMS(Cart)=  0.00000105 RMS(Int)=  0.00223425 XScale=  0.99899984
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000105 RMS(Int)=  0.00223425 XScale=  0.99899984
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000021 RMS(Int)=  0.00223468 XScale=  0.99900021
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00223457 XScale=  0.99900012
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00000021 RMS(Int)=  0.00223447 XScale=  0.99900003
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00000021 RMS(Int)=  0.00223436 XScale=  0.99899993
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000021 RMS(Int)=  0.00223436 XScale=  0.99899993
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00223444 XScale=  0.99900001
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00006806 RMS(Int)=  0.00009591 XScale=  5.05526036
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00006811 RMS(Int)=  0.00007293 XScale=  2.52820410
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00006819 RMS(Int)=  0.00005046 XScale=  1.68584125
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00006833 RMS(Int)=  0.00002962 XScale=  1.26462795
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00006864 RMS(Int)=  0.00001773 XScale=  1.01179132
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000277 RMS(Int)=  0.00001771 XScale=  1.01173887
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00042   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00429   0.00024  -0.00002   0.00000   0.00002  -5.00427
    Z1        5.81252   0.00043   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00040   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95297  -0.00057   0.00002   0.00000  -0.00003   7.95294
    Z8        5.10348   0.00028   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00006   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00005   0.00000   0.00000   0.00001   0.52824
   Z15        4.60240  -0.00044   0.00000   0.00000   0.00000   4.60240
    R1        2.93728  -0.00036   0.00016  -0.00144   0.00563   2.94290
    R2        2.06933   0.00003   0.00005   0.00005   0.00090   2.07023
    R3        2.07191  -0.00012   0.00006  -0.00031   0.00576   2.07767
    R4        2.07370   0.00015  -0.00006   0.00050   0.00714   2.08084
    R5        2.83787   0.00025  -0.00010   0.00110   0.00114   2.83901
    R6        2.06931   0.00006  -0.00021   0.00023   0.00672   2.07603
    R7        2.07631  -0.00001   0.00038  -0.00007   0.00606   2.08237
    R8        2.61576   0.00066  -0.00112   0.00147   0.00066   2.61641
    R9        2.65046   0.00026   0.00121   0.00161   0.00968   2.66014
   R10        2.67195  -0.00120  -0.00031  -0.00380  -0.00225   2.66970
   R11        2.03753   0.00029  -0.00012   0.00081   0.00554   2.04307
   R12        2.57237   0.00153  -0.00186   0.00345   0.00226   2.57464
   R13        1.91720  -0.00022   0.00000  -0.00042   0.00194   1.91915
   R14        2.55137  -0.00040   0.00205  -0.00027   0.00907   2.56044
   R15        2.03753   0.00009   0.00052   0.00045   0.00531   2.04284
   R16        3.87743   0.00093  -0.01276   0.00674  -0.00489   3.87254
   R17        2.93670  -0.00023  -0.00012  -0.00102   0.00375   2.94045
   R18        2.07104   0.00013  -0.00009   0.00037   0.00526   2.07630
   R19        2.06965  -0.00001   0.00013  -0.00006   0.00103   2.07068
   R20        2.07363   0.00000  -0.00009  -0.00004   0.00531   2.07894
   R21        2.83934   0.00007   0.00005   0.00086   0.00133   2.84067
   R22        2.06985   0.00007  -0.00007   0.00027   0.00577   2.07562
   R23        2.07569   0.00004   0.00015   0.00008   0.00516   2.08085
   R24        2.61356   0.00168  -0.00143   0.00430   0.00289   2.61644
   R25        2.65280  -0.00044   0.00125  -0.00036   0.01082   2.66362
   R26        2.66939  -0.00059  -0.00078  -0.00169  -0.00018   2.66921
   R27        2.03898  -0.00010  -0.00013  -0.00042   0.00614   2.04512
   R28        2.57532   0.00098  -0.00128   0.00221   0.00246   2.57777
   R29        1.91768  -0.00019   0.00011  -0.00029   0.00367   1.92135
   R30        2.55365  -0.00069   0.00211  -0.00083   0.01193   2.56558
   R31        2.03856  -0.00016   0.00057  -0.00044   0.00712   2.04568
   R32        3.87174   0.00143  -0.01355   0.01293  -0.00062   3.87112
   R33        2.91565   0.00034  -0.00106   0.00077  -0.00024   2.91542
   R34        2.07319   0.00000  -0.00010   0.00001  -0.00006   2.07313
   R35        2.07342  -0.00004  -0.00013  -0.00014  -0.00024   2.07319
   R36        2.06822   0.00001   0.00016  -0.00001   0.00017   2.06839
   R37        2.84431  -0.00008   0.00008   0.00047   0.00057   2.84489
   R38        2.07791   0.00001   0.00018   0.00006   0.00026   2.07817
   R39        2.07797   0.00002   0.00015   0.00008   0.00025   2.07822
   R40        2.61684  -0.00047   0.00007  -0.00010  -0.00003   2.61682
   R41        2.65099   0.00058   0.00044   0.00168   0.00218   2.65317
   R42        2.67806  -0.00094   0.00265  -0.00118   0.00148   2.67954
   R43        2.03818  -0.00011   0.00065  -0.00025   0.00043   2.03861
   R44        2.57465   0.00139  -0.00264   0.00226  -0.00032   2.57433
   R45        1.91867  -0.00022   0.00017  -0.00045  -0.00023   1.91843
   R46        2.55195  -0.00131   0.00170  -0.00227  -0.00055   2.55140
   R47        2.03902  -0.00008   0.00008  -0.00023  -0.00014   2.03888
   R48        3.87070   0.00081  -0.01464   0.00708  -0.00752   3.86318
   R49        1.85097  -0.00120   0.00035  -0.00229   0.00054   1.85152
   R50        1.84257   0.00319   0.00468   0.00087   0.01153   1.85410
   R51        3.86722  -0.00321   0.03723  -0.00860   0.03254   3.89976
    A1        1.91631   0.00012  -0.00021   0.00107  -0.00144   1.91488
    A2        1.94163  -0.00014   0.00029  -0.00093   0.00123   1.94286
    A3        1.95338   0.00000   0.00054  -0.00003   0.00085   1.95423
    A4        1.88471   0.00004  -0.00050   0.00076  -0.00084   1.88387
    A5        1.87562  -0.00005  -0.00018  -0.00035   0.00057   1.87619
    A6        1.88969   0.00002   0.00001  -0.00048  -0.00044   1.88924
    A7        1.95954   0.00067   0.00122   0.00474   0.00236   1.96189
    A8        1.91390  -0.00008  -0.00031  -0.00177  -0.00147   1.91242
    A9        1.91278  -0.00025   0.00003   0.00041   0.00326   1.91603
   A10        1.90068  -0.00052   0.00183  -0.00625  -0.00313   1.89755
   A11        1.91848  -0.00005  -0.00170   0.00143  -0.00126   1.91722
   A12        1.85553   0.00019  -0.00119   0.00119   0.00006   1.85560
   A13        2.31723  -0.00087   0.00311  -0.00420  -0.00352   2.31371
   A14        2.14026   0.00083  -0.00244   0.00381   0.00219   2.14245
   A15        1.82427   0.00004  -0.00031   0.00078   0.00194   1.82621
   A16        1.92057   0.00012   0.00052  -0.00050  -0.00197   1.91860
   A17        2.22283   0.00023   0.00111   0.00264   0.00420   2.22702
   A18        2.13971  -0.00035  -0.00160  -0.00203  -0.00215   2.13756
   A19        1.91228  -0.00058   0.00053  -0.00172  -0.00100   1.91128
   A20        2.18326   0.00010  -0.00033  -0.00057   0.00081   2.18407
   A21        2.18760   0.00047  -0.00017   0.00217   0.00007   2.18767
   A22        1.91937  -0.00014  -0.00039  -0.00077  -0.00442   1.91495
   A23        2.16318   0.00017   0.00127   0.00186   0.00320   2.16638
   A24        2.19995  -0.00001  -0.00098   0.00027   0.00191   2.20185
   A25        1.84824   0.00057  -0.00032   0.00252   0.00483   1.85307
   A26        2.18720   0.00042   0.01809   0.00932   0.02401   2.21121
   A27        2.23582  -0.00094  -0.01737  -0.00705  -0.02452   2.21130
   A28        1.94087  -0.00015   0.00034  -0.00150   0.00047   1.94134
   A29        1.91439   0.00024  -0.00083   0.00238  -0.00049   1.91390
   A30        1.95271  -0.00005   0.00042  -0.00062  -0.00008   1.95263
   A31        1.88593   0.00000  -0.00022   0.00067  -0.00042   1.88550
   A32        1.89095  -0.00003   0.00057  -0.00175  -0.00126   1.88969
   A33        1.87665  -0.00001  -0.00029   0.00089   0.00182   1.87847
   A34        1.96702   0.00024   0.00244   0.00414   0.00318   1.97020
   A35        1.90774   0.00016  -0.00094   0.00122   0.00040   1.90814
   A36        1.91483  -0.00021   0.00005  -0.00180   0.00101   1.91584
   A37        1.89448  -0.00031  -0.00027  -0.00370  -0.00243   1.89205
   A38        1.91999   0.00004  -0.00089  -0.00026  -0.00183   1.91816
   A39        1.85633   0.00007  -0.00057   0.00017  -0.00057   1.85576
   A40        2.30017   0.00037  -0.00171   0.00052  -0.00517   2.29500
   A41        2.15778  -0.00051   0.00256  -0.00105   0.00337   2.16116
   A42        1.82367   0.00014  -0.00044   0.00158   0.00288   1.82655
   A43        1.92243  -0.00037   0.00088  -0.00172  -0.00295   1.91948
   A44        2.21234   0.00149  -0.00233   0.01039   0.00824   2.22058
   A45        2.14707  -0.00112   0.00093  -0.00852  -0.00628   2.14078
   A46        1.91237  -0.00047   0.00050  -0.00200  -0.00132   1.91105
   A47        2.18407   0.00015   0.00002   0.00039   0.00299   2.18706
   A48        2.18670   0.00032  -0.00046   0.00140  -0.00200   2.18470
   A49        1.91695   0.00037  -0.00065   0.00142  -0.00392   1.91303
   A50        2.16738  -0.00035   0.00135  -0.00160  -0.00022   2.16716
   A51        2.19834  -0.00001  -0.00082   0.00132   0.00466   2.20299
   A52        1.84926   0.00034  -0.00029   0.00160   0.00452   1.85379
   A53        2.17262  -0.00047   0.00501  -0.00032  -0.00155   2.17107
   A54        2.25593   0.00018  -0.00524   0.00416   0.00077   2.25670
   A55        1.94835  -0.00009   0.00055  -0.00104  -0.00048   1.94787
   A56        1.94753  -0.00007   0.00059  -0.00064  -0.00006   1.94747
   A57        1.91531   0.00007  -0.00049   0.00113   0.00063   1.91595
   A58        1.90045  -0.00002   0.00009  -0.00146  -0.00138   1.89907
   A59        1.87437   0.00005  -0.00047   0.00076   0.00029   1.87466
   A60        1.87493   0.00007  -0.00035   0.00138   0.00105   1.87599
   A61        1.97128  -0.00055   0.00238   0.00030   0.00267   1.97395
   A62        1.90959   0.00013   0.00015  -0.00027  -0.00003   1.90956
   A63        1.91068   0.00009   0.00012  -0.00063  -0.00058   1.91009
   A64        1.90604   0.00021  -0.00131   0.00040  -0.00091   1.90512
   A65        1.90772   0.00020  -0.00119  -0.00012  -0.00131   1.90641
   A66        1.85491  -0.00005  -0.00031   0.00032   0.00000   1.85492
   A67        2.30189  -0.00043   0.00396   0.00188   0.00579   2.30768
   A68        2.15664   0.00055  -0.00387  -0.00174  -0.00557   2.15107
   A69        1.82465  -0.00012  -0.00009  -0.00014  -0.00023   1.82443
   A70        1.91964   0.00022  -0.00043  -0.00019  -0.00062   1.91902
   A71        2.22868   0.00020  -0.00033   0.00236   0.00201   2.23069
   A72        2.13459  -0.00042   0.00068  -0.00192  -0.00126   2.13333
   A73        1.91337  -0.00051   0.00108  -0.00081   0.00024   1.91361
   A74        2.18476   0.00023  -0.00098   0.00002  -0.00094   2.18382
   A75        2.18505   0.00028  -0.00010   0.00079   0.00070   2.18576
   A76        1.91904  -0.00030   0.00036  -0.00060  -0.00026   1.91878
   A77        2.15638   0.00042  -0.00016   0.00213   0.00195   2.15833
   A78        2.20776  -0.00011  -0.00020  -0.00150  -0.00169   2.20607
   A79        1.84807   0.00071  -0.00091   0.00175   0.00084   1.84891
   A80        2.04685  -0.00050  -0.00116   0.00267   0.00139   2.04824
   A81        2.38626  -0.00021   0.00216  -0.00413  -0.00186   2.38440
   A82        1.90113   0.00193  -0.00008   0.01157   0.00577   1.90690
   A83        2.22080  -0.00025  -0.01744  -0.00572  -0.02631   2.19449
   A84        2.16051  -0.00168   0.02145  -0.00665   0.01256   2.17307
   A85        1.88295  -0.00019   0.00030   0.00532  -0.00187   1.88108
   A86        1.88059   0.00050   0.02187   0.01596   0.03844   1.91904
   A87        1.85428   0.00075  -0.00179   0.00414   0.00371   1.85799
   A88        1.88042   0.00088   0.02484   0.02021   0.04490   1.92532
   A89        1.81511  -0.00006  -0.00891  -0.00829  -0.01518   1.79993
   A90        2.13796  -0.00179  -0.03359  -0.03447  -0.06835   2.06960
    D1        3.12897  -0.00016   0.00209  -0.00868  -0.00668   3.12229
    D2        1.01363   0.00011  -0.00082  -0.00268  -0.00325   1.01038
    D3       -1.01699   0.00006   0.00077  -0.00333  -0.00435  -1.02134
    D4        1.04370  -0.00021   0.00267  -0.00973  -0.00548   1.03823
    D5       -1.07164   0.00006  -0.00024  -0.00373  -0.00204  -1.07368
    D6       -3.10226   0.00001   0.00135  -0.00438  -0.00314  -3.10540
    D7       -1.07284  -0.00014   0.00207  -0.00843  -0.00637  -1.07922
    D8        3.09500   0.00012  -0.00084  -0.00242  -0.00294   3.09206
    D9        1.06438   0.00008   0.00075  -0.00308  -0.00404   1.06034
   D10       -1.87945  -0.00002  -0.01498  -0.01259  -0.02670  -1.90615
   D11        1.19531  -0.00002  -0.00767  -0.00340  -0.01060   1.18471
   D12        0.24346  -0.00004  -0.01332  -0.01604  -0.02919   0.21427
   D13       -2.96497  -0.00004  -0.00601  -0.00685  -0.01308  -2.97805
   D14        2.26974  -0.00013  -0.01465  -0.01739  -0.03160   2.23814
   D15       -0.93868  -0.00013  -0.00734  -0.00820  -0.01549  -0.95418
   D16        3.07826  -0.00019   0.00894  -0.00764  -0.00004   3.07822
   D17       -0.07654   0.00001   0.01109   0.00129   0.01240  -0.06414
   D18       -0.00520  -0.00022   0.00269  -0.01575  -0.01409  -0.01929
   D19        3.12319  -0.00003   0.00485  -0.00683  -0.00164   3.12154
   D20       -3.08179  -0.00014  -0.00446  -0.01958  -0.02306  -3.10485
   D21        0.06992  -0.00002  -0.00725  -0.00742  -0.01417   0.05576
   D22        0.00914  -0.00018   0.00127  -0.01283  -0.01101  -0.00186
   D23       -3.12233  -0.00005  -0.00152  -0.00066  -0.00211  -3.12444
   D24       -0.00054   0.00053  -0.00566   0.03839   0.03390   0.03336
   D25       -2.98769   0.00033  -0.00604   0.00849   0.00517  -2.98252
   D26       -3.12967   0.00034  -0.00773   0.02992   0.02216  -3.10751
   D27        0.16636   0.00015  -0.00811   0.00003  -0.00657   0.15979
   D28       -0.00999   0.00053  -0.00498   0.03815   0.03320   0.02321
   D29       -3.11371  -0.00004  -0.00192   0.00096  -0.00183  -3.11555
   D30        3.12145   0.00040  -0.00218   0.02592   0.02429  -3.13744
   D31        0.01773  -0.00016   0.00088  -0.01127  -0.01075   0.00698
   D32        0.00640  -0.00064   0.00642  -0.04618  -0.04056  -0.03416
   D33        2.98780  -0.00027   0.01128  -0.01319  -0.00608   2.98171
   D34        3.10914  -0.00005   0.00333  -0.00797  -0.00460   3.10453
   D35       -0.19265   0.00032   0.00818   0.02501   0.02987  -0.16278
   D36        1.27957  -0.00074  -0.08611  -0.08170  -0.16947   1.11010
   D37       -2.97780   0.00045  -0.04716  -0.04709  -0.09599  -3.07379
   D38       -0.65815  -0.00093  -0.07524  -0.07647  -0.15309  -0.81124
   D39       -1.67288  -0.00115  -0.08936  -0.11965  -0.20785  -1.88073
   D40        0.35293   0.00004  -0.05042  -0.08504  -0.13437   0.21856
   D41        2.67258  -0.00134  -0.07849  -0.11443  -0.19147   2.48111
   D42       -1.04052   0.00014  -0.00064   0.00174  -0.00013  -1.04065
   D43        1.06763   0.00002  -0.00003   0.00062  -0.00085   1.06678
   D44        3.09686   0.00008  -0.00123   0.00050  -0.00074   3.09612
   D45       -3.12557   0.00007  -0.00004   0.00031   0.00042  -3.12515
   D46       -1.01742  -0.00005   0.00057  -0.00081  -0.00030  -1.01772
   D47        1.01181   0.00001  -0.00063  -0.00093  -0.00019   1.01162
   D48        1.07664  -0.00004   0.00062  -0.00199  -0.00148   1.07516
   D49       -3.09839  -0.00016   0.00122  -0.00311  -0.00219  -3.10059
   D50       -1.06916  -0.00010   0.00002  -0.00323  -0.00208  -1.07125
   D51        1.76955   0.00008   0.00123   0.00485   0.00485   1.77440
   D52       -1.30233   0.00000  -0.00666  -0.01850  -0.02634  -1.32867
   D53       -0.34617  -0.00007   0.00103   0.00320   0.00398  -0.34219
   D54        2.86514  -0.00015  -0.00686  -0.02015  -0.02720   2.83793
   D55       -2.37071   0.00000   0.00236   0.00525   0.00705  -2.36366
   D56        0.84059  -0.00008  -0.00553  -0.01810  -0.02414   0.81646
   D57       -3.08435   0.00039  -0.01122   0.00602  -0.00434  -3.08869
   D58        0.00243   0.00027  -0.03028   0.00853  -0.02213  -0.01970
   D59       -0.00270   0.00043  -0.00429   0.02602   0.02252   0.01982
   D60        3.08408   0.00032  -0.02336   0.02854   0.00473   3.08881
   D61        3.08230   0.00017   0.00435   0.03019   0.03420   3.11651
   D62       -0.06959   0.00000   0.00810   0.00835   0.01623  -0.05336
   D63       -0.00562   0.00009  -0.00162   0.01222   0.01036   0.00474
   D64        3.12567  -0.00008   0.00213  -0.00962  -0.00761   3.11805
   D65        0.00997  -0.00080   0.00862  -0.05457  -0.04702  -0.03705
   D66        3.04915  -0.00030   0.00290  -0.00259  -0.00109   3.04806
   D67       -3.07926  -0.00078   0.02685  -0.05767  -0.03073  -3.10999
   D68       -0.04007  -0.00029   0.02113  -0.00569   0.01519  -0.02488
   D69        0.01229  -0.00061   0.00722  -0.04773  -0.04080  -0.02851
   D70        3.12104  -0.00002   0.00289  -0.01152  -0.00813   3.11292
   D71       -3.11898  -0.00043   0.00346  -0.02584  -0.02289   3.14131
   D72       -0.01023   0.00015  -0.00087   0.01037   0.00978  -0.00045
   D73       -0.01344   0.00084  -0.00955   0.06163   0.05303   0.03959
   D74       -3.04599   0.00036  -0.00419   0.00666   0.00422  -3.04177
   D75       -3.12146   0.00025  -0.00516   0.02470   0.01964  -3.10183
   D76        0.12917  -0.00023   0.00021  -0.03028  -0.02917   0.09999
   D77       -0.74260   0.00061   0.10100   0.08787   0.18951  -0.55308
   D78       -2.76852  -0.00034   0.06408   0.05605   0.12011  -2.64841
   D79        1.22162   0.00134   0.09499   0.09092   0.18614   1.40776
   D80        2.27172   0.00122   0.09435   0.15223   0.24669   2.51841
   D81        0.24579   0.00027   0.05743   0.12040   0.17728   0.42308
   D82       -2.04725   0.00196   0.08833   0.15527   0.24331  -1.80394
   D83       -1.06301   0.00008  -0.00044  -0.00238  -0.00279  -1.06581
   D84        3.09316   0.00008  -0.00049  -0.00290  -0.00341   3.08974
   D85        1.06694   0.00002  -0.00027  -0.00278  -0.00307   1.06387
   D86        1.06804  -0.00007   0.00048  -0.00547  -0.00495   1.06309
   D87       -1.05898  -0.00006   0.00044  -0.00599  -0.00557  -1.06455
   D88       -3.08519  -0.00013   0.00065  -0.00587  -0.00523  -3.09042
   D89       -3.13898   0.00003   0.00011  -0.00341  -0.00326   3.14094
   D90        1.01718   0.00003   0.00006  -0.00393  -0.00388   1.01330
   D91       -1.00903  -0.00003   0.00028  -0.00381  -0.00354  -1.01257
   D92        0.04253  -0.00003   0.00225   0.00189   0.00406   0.04659
   D93       -3.09610  -0.00003   0.00272   0.00282   0.00536  -3.09074
   D94        2.17154  -0.00008   0.00312   0.00204   0.00517   2.17671
   D95       -0.96709  -0.00008   0.00359   0.00297   0.00647  -0.96062
   D96       -2.08908   0.00009   0.00135   0.00258   0.00394  -2.08515
   D97        1.05547   0.00009   0.00182   0.00351   0.00524   1.06071
   D98       -3.13814   0.00003  -0.00057   0.00473   0.00396  -3.13418
   D99        0.02855  -0.00012   0.00415  -0.00674  -0.00265   0.02589
   D100       0.00091   0.00003  -0.00098   0.00393   0.00282   0.00373
   D101      -3.11559  -0.00012   0.00374  -0.00754  -0.00379  -3.11938
   D102       3.13769   0.00005  -0.00053   0.00097   0.00062   3.13831
   D103      -0.00348   0.00001  -0.00009  -0.00008  -0.00009  -0.00357
   D104      -0.00162   0.00005  -0.00018   0.00168   0.00160  -0.00002
   D105       3.14038   0.00002   0.00026   0.00063   0.00090   3.14128
   D106       0.00012  -0.00009   0.00178  -0.00808  -0.00621  -0.00609
   D107       3.08507  -0.00004   0.00310  -0.00406  -0.00075   3.08432
   D108       3.11822   0.00005  -0.00264   0.00273   0.00002   3.11824
   D109      -0.08002   0.00011  -0.00133   0.00675   0.00548  -0.07453
   D110       0.00179  -0.00011   0.00133  -0.00695  -0.00568  -0.00389
   D111       3.13980   0.00002  -0.00003   0.00170   0.00159   3.14139
   D112      -3.14022  -0.00008   0.00089  -0.00591  -0.00497   3.13800
   D113      -0.00220   0.00005  -0.00047   0.00275   0.00229   0.00009
   D114      -0.00116   0.00012  -0.00187   0.00906   0.00716   0.00601
   D115      -3.06928   0.00005  -0.00336   0.00342  -0.00010  -3.06938
   D116      -3.13904  -0.00002  -0.00046   0.00008  -0.00036  -3.13940
   D117       0.07602  -0.00008  -0.00194  -0.00556  -0.00762   0.06840
   D118      -1.08495  -0.00029  -0.02029  -0.02266  -0.04267  -1.12762
   D119       0.94252   0.00020   0.00092   0.00214   0.00216   0.94468
   D120       3.04256  -0.00041  -0.01277  -0.01639  -0.02933   3.01323
   D121       1.97713  -0.00018  -0.01865  -0.01662  -0.03484   1.94229
   D122      -2.27859   0.00031   0.00255   0.00818   0.01000  -2.26859
   D123      -0.17855  -0.00030  -0.01114  -0.01035  -0.02150  -0.20005
   D124      -1.67226   0.00069  -0.02340   0.02478  -0.00289  -1.67515
   D125       2.62611   0.00063  -0.01908   0.02074   0.00419   2.63030
   D126       0.49541   0.00072  -0.02078   0.02441   0.00198   0.49739
   D127       1.51525   0.00082   0.06220   0.04951   0.10820   1.62345
   D128      -0.46956   0.00076   0.06652   0.04547   0.11528  -0.35428
   D129      -2.60027   0.00085   0.06482   0.04914   0.11308  -2.48719
         Item               Value     Threshold  Converged?
 Maximum Force            0.003210     0.000450     NO 
 RMS     Force            0.000566     0.000300     NO 
 Maximum Displacement     0.679616     0.001800     NO 
 RMS     Displacement     0.144441     0.001200     NO 
 Predicted change in Energy=-1.117779D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648145    3.075851
      2          6           0       -3.115956   -3.206262    1.646941
      3          6           0       -1.858471   -2.650083    1.041617
      4          6           0       -1.632053   -1.757056    0.008078
      5          7           0       -0.575935   -2.956018    1.534661
      6          6           0        0.361313   -2.273508    0.819128
      7          7           0       -0.247884   -1.501595   -0.112999
      8          6           0       -2.046019    4.208514    2.700644
      9          6           0       -2.348305    4.075331    1.180091
     10          6           0       -1.281465    3.321969    0.435804
     11          6           0       -1.230651    2.016514   -0.022688
     12          7           0       -0.029302    3.869871    0.091348
     13          6           0        0.720327    2.926150   -0.547566
     14          7           0        0.028258    1.759785   -0.609504
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.738624   -0.100173    1.030560
     17          6           0        4.637527   -0.206581    0.009463
     18          6           0        3.273079    0.017138    0.085570
     19          7           0        4.856794   -0.597232   -1.321148
     20          6           0        3.674275   -0.603072   -1.997471
     21          7           0        2.670237   -0.236738   -1.172491
     22          1           0       -4.318608   -3.065937    3.466382
     23          1           0       -3.481184   -1.553024    3.065518
     24          1           0       -2.581605   -2.916547    3.780322
     25          1           0       -3.961980   -2.960025    0.990811
     26          1           0       -3.060210   -4.306277    1.680628
     27          1           0       -2.366057   -1.296544   -0.638483
     28          1           0       -0.380350   -3.600332    2.294915
     29          1           0        1.426686   -2.352528    0.984513
     30          1           0       -1.956373    3.222180    3.176367
     31          1           0       -2.862038    4.749505    3.192705
     32          1           0       -1.116472    4.766818    2.886441
     33          1           0       -3.303113    3.549770    1.043917
     34          1           0       -2.479344    5.075028    0.737442
     35          1           0       -1.988126    1.252171    0.092377
     36          1           0        0.261362    4.828126    0.267456
     37          1           0        1.714411    3.101661   -0.938538
     38          1           0        4.729855    1.257673    2.433655
     39          1           0        4.528678   -0.470894    2.827081
     40          1           0        6.068427    0.341050    3.132321
     41          1           0        6.275207   -1.058621    1.083837
     42          1           0        6.473223    0.646128    0.694645
     43          1           0        2.704307    0.351315    0.939151
     44          1           0        5.759634   -0.838196   -1.717921
     45          1           0        3.582283   -0.869387   -3.038958
     46          8           0       -0.260700   -0.208264   -3.143033
     47          1           0        0.085135   -0.708624   -3.911151
     48          1           0       -1.035401    0.323461   -3.425443
     49         12           0        0.635687   -0.074795   -1.289015
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.557317   0.000000
     3  C    2.542831   1.502339   0.000000
     4  C    3.643532   2.643490   1.384546   0.000000
     5  N    3.218146   2.554787   1.407688   2.209831   0.000000
     6  C    4.388860   3.694145   2.262466   2.213151   1.362440
     7  N    4.617346   3.772150   2.290448   1.412744   2.222104
     8  C    6.996093   7.565313   7.058888   6.558148   7.406159
     9  C    7.062021   7.336814   6.744650   5.991942   7.259951
    10  C    6.858108   6.888396   6.030369   5.109046   6.412361
    11  C    5.999817   5.798226   4.827425   3.794983   5.251672
    12  N    7.914999   7.875212   6.838032   5.851329   6.998195
    13  C    7.813395   7.559062   6.345871   5.270185   6.373058
    14  N    6.682562   6.295971   5.072759   3.937792   5.215486
    15  C    9.117431   9.075843   7.792550   7.555211   6.704459
    16  C    9.690278   9.403792   8.013614   7.623491   6.948642
    17  C    8.928171   8.473248   7.016697   6.458453   6.088171
    18  C    7.769493   7.324477   5.861818   5.216713   5.074883
    19  N    9.563158   8.898389   7.408889   6.724371   6.575261
    20  C    8.929901   8.134222   6.636082   5.788871   6.006380
    21  N    7.779436   7.088533   5.588891   4.713259   5.026011
    22  H    1.095520   2.185504   3.479180   4.570626   4.213221
    23  H    1.099455   2.208835   2.816543   3.578947   3.571049
    24  H    1.101133   2.218283   2.845072   4.059052   3.011190
    25  H    2.185973   1.098588   2.126828   2.800260   3.429444
    26  H    2.191124   1.101942   2.143710   3.366837   2.831277
    27  H    4.081634   3.071243   2.216405   1.081145   3.268172
    28  H    3.246490   2.838785   2.158372   3.192813   1.015569
    29  H    5.254123   4.669397   3.299099   3.265563   2.162719
    30  H    6.042312   6.708848   6.249017   5.910670   6.539949
    31  H    7.416977   8.108520   7.770987   7.347792   8.206733
    32  H    7.756300   8.312900   7.678825   7.149247   7.858860
    33  H    6.522997   6.785473   6.365939   5.659311   7.071323
    34  H    8.119997   8.355372   7.755989   6.922951   8.291938
    35  H    5.105158   4.854513   4.018141   3.031392   4.667260
    36  H    8.779061   8.823868   7.811314   6.856888   7.930938
    37  H    8.670152   8.355061   7.054719   5.975118   6.932379
    38  H    9.028061   9.061036   7.785522   7.446199   6.834822
    39  H    8.210732   8.204596   6.980861   6.896057   5.822652
    40  H    9.914173   9.957041   8.726604   8.570901   7.587537
    41  H    9.989947   9.650046   8.288018   8.010607   7.123307
    42  H   10.662616  10.377867   8.966745   8.481873   7.960635
    43  H    7.115637   6.858045   5.462402   4.910819   4.696070
    44  H   10.481701   9.782951   8.302621   7.645941   7.429933
    45  H    9.438586   8.502061   7.030205   6.104235   6.524017
    46  O    7.374541   6.331219   5.101632   3.769464   5.434183
    47  H    8.038426   6.883136   5.663637   4.405485   5.928293
    48  H    7.524239   6.520486   5.428999   4.058769   5.963952
    49  Mg   6.467902   5.700943   4.276070   3.107265   4.212199
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354928   0.000000
     8  C    7.166028   6.614772   0.000000
     9  C    6.912313   6.098028   1.556019   0.000000
    10  C    5.844229   4.963490   2.549511   1.503218   0.000000
    11  C    4.652664   3.653912   3.589739   2.633355   1.384561
    12  N    6.198657   5.379794   3.315155   2.570088   1.409525
    13  C    5.388245   4.553153   4.455109   3.704311   2.265141
    14  N    4.291779   3.310494   4.610421   3.769941   2.290952
    15  C    5.727277   6.295810   8.270325   8.565242   7.457220
    16  C    5.803754   6.253798   9.052880   9.102506   7.832397
    17  C    4.818065   5.055621   8.450166   8.276895   6.904122
    18  C    3.776712   3.839683   7.259411   7.019036   5.638124
    19  N    5.253573   5.323085   9.323027   8.944411   7.491678
    20  C    4.658251   4.443187   8.828670   8.261708   6.773930
    21  N    3.666893   3.352285   7.550133   7.022417   5.555804
    22  H    5.434847   5.641802   7.659546   7.752866   7.695062
    23  H    4.508897   4.534297   5.948794   6.042899   5.959841
    24  H    4.224090   4.754608   7.226275   7.463376   7.196891
    25  H    4.380827   4.140039   7.614617   7.220527   6.852491
    26  H    4.071997   4.358041   8.635432   8.426666   7.931182
    27  H    3.243091   2.191994   6.446538   5.671381   4.864266
    28  H    2.118602   3.196919   7.994820   8.001967   7.224026
    29  H    1.081026   2.175501   7.619190   7.456955   6.311504
    30  H    6.413332   6.004407   1.098728   2.206035   2.824206
    31  H    8.083722   7.539080   1.095757   2.183815   3.483759
    32  H    7.484906   7.003148   1.100128   2.215220   2.849638
    33  H    6.883975   6.015743   2.181507   1.098370   2.123383
    34  H    7.878895   6.996759   2.189242   1.101138   2.144556
    35  H    4.298655   3.264023   3.942889   3.046816   2.213905
    36  H    7.123730   6.361559   3.410034   2.865304   2.162676
    37  H    5.814869   5.071694   5.348795   4.684259   3.303426
    38  H    5.844663   6.235133   7.395351   7.720814   6.662484
    39  H    4.964698   5.702803   8.070904   8.406761   7.339058
    40  H    6.690136   7.336431   8.999325   9.412621   8.377230
    41  H    6.043191   6.646755   9.979958  10.036517   8.758584
    42  H    6.774600   7.101991   9.449451   9.477049   8.207455
    43  H    3.520472   3.640841   6.367608   6.281340   4.996451
    44  H    6.135031   6.253491  10.291804   9.913622   8.457103
    45  H    5.218336   4.861184   9.508202   8.799005   7.300513
    46  O    4.511192   3.294537   7.539486   6.434025   5.129579
    47  H    4.990058   3.894312   8.510928   7.397879   6.083527
    48  H    5.168311   3.863069   7.324201   6.083682   4.894979
    49  Mg   3.058412   2.049260   6.438607   5.676640   4.264795
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211601   0.000000
    13  C    2.215683   1.364098   0.000000
    14  N    1.412485   2.224179   1.357647   0.000000
    15  C    7.124316   6.783072   6.017451   6.203702   0.000000
    16  C    7.359381   7.064867   6.068972   6.225555   1.542773
    17  C    6.275245   6.197052   5.046656   5.049265   2.543403
    18  C    4.928773   5.074377   3.921703   3.748175   3.067118
    19  N    6.750900   6.769349   5.488443   5.420030   3.875275
    20  C    5.900872   6.171456   4.825291   4.561029   4.779101
    21  N    4.649313   5.074351   3.767829   3.359034   4.451859
    22  H    6.894954   8.825783   8.798168   7.667835  10.166910
    23  H    5.229103   7.083006   7.125312   6.066027   8.920809
    24  H    6.373622   8.135002   7.985642   6.924597   8.543518
    25  H    5.766565   7.932369   7.677087   6.384326   9.849464
    26  H    6.798990   8.863500   8.459629   7.181953   9.501095
    27  H    3.555939   5.717073   5.231174   3.882619   8.341573
    28  H    6.135410   7.796338   7.203205   6.110112   6.819903
    29  H    5.211950   6.452589   5.541720   4.626837   4.844839
    30  H    3.494890   3.694651   4.595654   4.517762   7.797645
    31  H    4.524314   4.291453   5.490683   5.634628   9.272551
    32  H    4.005027   3.130335   4.307470   4.751241   7.782912
    33  H    2.789915   3.424572   4.371475   4.127455   9.240510
    34  H    3.389918   2.805806   4.062859   4.369573   9.233731
    35  H    1.082233   3.269457   3.247684   2.194564   7.647780
    36  H    3.196162   1.016735   2.119533   3.199705   7.074156
    37  H    3.269513   2.165951   1.082527   2.179910   5.628849
    38  H    6.491308   5.912660   5.267618   5.622984   1.097052
    39  H    6.890446   6.863065   6.118144   6.086036   1.097084
    40  H    8.126364   7.673486   6.987594   7.245530   1.094544
    41  H    8.186498   8.063615   7.028268   7.059404   2.171904
    42  H    7.857620   7.282810   6.311687   6.669229   2.172318
    43  H    4.379716   4.535595   3.574392   3.397552   2.933625
    44  H    7.738686   7.677964   6.398019   6.389583   4.334076
    45  H    6.371079   6.730746   5.366929   5.044392   5.830380
    46  O    3.953099   5.210178   4.186098   3.221100   7.840174
    47  H    4.927252   6.082411   4.992871   4.122760   8.227451
    48  H    3.805691   5.094809   4.258961   3.335252   8.577011
    49  Mg   3.075772   4.231785   3.092343   2.048509   5.922329
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505449   0.000000
    18  C    2.643044   1.384760   0.000000
    19  N    2.560317   1.403998   2.205551   0.000000
    20  C    3.699110   2.261160   2.210130   1.362277   0.000000
    21  N    3.779826   2.295246   1.417952   2.221055   1.350142
    22  H   10.764614  10.016914   8.863914  10.639687   9.990274
    23  H    9.552837   8.778716   7.547555   9.469860   8.816851
    24  H    9.204313   8.583657   7.518979   9.313109   8.824460
    25  H   10.113459   9.082732   7.875852   9.417999   8.532142
    26  H    9.774118   8.880060   7.832413   9.243734   8.520295
    27  H    8.360794   7.117447   5.835227   7.288666   6.230037
    28  H    7.161812   6.474560   5.595967   7.037200   6.621792
    29  H    4.864980   3.983129   3.135696   4.490298   4.123649
    30  H    8.651907   8.078688   6.868223   9.013034   8.550166
    31  H   10.107702   9.536210   8.348009  10.418389   9.915210
    32  H    8.609543   8.131433   7.047872   9.064035   8.697101
    33  H    9.750655   8.845001   7.526236   9.453848   8.670645
    34  H    9.716154   8.892424   7.687494   9.499013   8.808382
    35  H    7.900107   6.784844   5.404224   7.229887   6.314441
    36  H    7.407487   6.675751   5.678831   7.285339   6.802630
    37  H    5.506667   4.515283   3.604514   4.868549   4.322899
    38  H    2.197734   2.833596   3.028964   4.189908   4.920518
    39  H    2.197474   2.832081   3.054601   4.163102   4.901406
    40  H    2.172751   3.478450   4.147478   4.709757   5.739172
    41  H    1.099718   2.135941   3.341641   2.829969   4.057934
    42  H    1.099745   2.136906   3.317758   2.867439   4.079473
    43  H    3.069084   2.216508   1.078786   3.262191   3.236579
    44  H    2.845922   2.154511   3.188594   1.015192   2.117110
    45  H    4.669312   3.293285   3.262546   2.156228   1.078926
    46  O    7.309067   5.825021   4.791897   5.446036   4.117307
    47  H    7.533436   6.028892   5.163671   5.430401   4.068813
    48  H    8.119288   6.652942   5.566331   6.324056   5.007855
    49  Mg   5.605448   4.209292   2.975529   4.253436   3.164491
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.852540   0.000000
    23  H    7.585072   1.775071   0.000000
    24  H    7.700233   1.771456   1.783082   0.000000
    25  H    7.488823   2.503368   2.552495   3.112667   0.000000
    26  H    7.585477   2.512156   3.110554   2.563031   1.761088
    27  H    5.174226   4.877820   3.876715   4.711339   2.822895
    28  H    5.713383   4.143404   3.794796   2.742175   3.865068
    29  H    3.267362   6.298971   5.390453   4.919458   5.422805
    30  H    7.230643   6.723442   5.013971   6.199971   6.857023
    31  H    8.632707   7.954724   6.334145   7.693653   8.092902
    32  H    7.473263   8.481866   6.750136   7.872721   8.449523
    33  H    7.411546   7.118086   5.491547   7.058452   6.543268
    34  H    7.640739   8.780964   7.096105   8.551892   8.174625
    35  H    5.051443   5.954924   4.351771   5.597443   4.737708
    36  H    5.790420   9.670857   7.909164   8.966752   8.889047
    37  H    3.480409   9.687100   8.043181   8.771672   8.525716
    38  H    4.413567  10.081409   8.701749   8.526141   9.768253
    39  H    4.416470   9.242155   8.086146   7.579315   9.036533
    40  H    5.514793  10.936620   9.735864   9.265792  10.774610
    41  H    4.331549  11.042407   9.967881   9.442777  10.412683
    42  H    4.327627  11.744172  10.466496  10.208035  11.044705
    43  H    2.192259   8.208888   6.812360   6.833158   7.443589
    44  H    3.194311  11.550360  10.430005  10.204240  10.312573
    45  H    2.171583  10.467491   9.360800   9.417376   8.804869
    46  O    3.531889   8.265427   7.122219   7.788084   6.193571
    47  H    3.795482   8.909426   7.880708   8.434761   6.743677
    48  H    4.372798   8.352528   7.185794   8.050556   6.232932
    49  Mg   2.044308   7.490379   6.172175   6.642643   5.887334
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.862463   0.000000
    28  H    2.838548   4.225553   0.000000
    29  H    4.943071   4.258418   2.557253   0.000000
    30  H    7.754570   5.927882   7.057441   6.879439   0.000000
    31  H    9.183291   7.174866   8.756974   8.585345   1.775730
    32  H    9.356984   7.123967   8.420272   7.795516   1.781965
    33  H    7.885549   5.214911   7.825056   7.563839   2.543298
    34  H    9.446476   6.519427   9.060540   8.395637   3.107234
    35  H    5.879477   2.678233   5.566229   5.044869   3.659636
    36  H    9.821773   6.725744   8.692599   7.309853   3.994893
    37  H    9.194269   6.007034   7.730456   5.790431   5.515580
    38  H    9.602588   8.143342   7.052209   5.103380   7.008320
    39  H    8.579962   7.760748   5.845951   4.069147   7.471057
    40  H   10.345872   9.383027   7.604108   5.780501   8.526445
    41  H    9.902194   8.814445   7.226579   5.019184   9.511196
    42  H   10.788180   9.147901   8.219778   5.877372   9.157133
    43  H    7.447994   5.559943   5.193142   2.990843   5.913454
    44  H   10.068137   8.209880   7.837835   5.326424   9.998874
    45  H    8.843610   6.428647   7.184060   4.799441   9.276201
    46  O    6.920887   3.448137   6.410282   4.947907   7.387697
    47  H    7.355563   4.130902   6.862500   5.335701   8.357744
    48  H    7.183752   3.487436   6.967621   5.715812   7.268744
    49  Mg   6.354831   3.305500   5.128966   3.314013   6.126047
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772315   0.000000
    33  H    2.500240   3.107652   0.000000
    34  H    2.506140   2.563321   1.760379   0.000000
    35  H    4.754693   4.573765   2.813109   3.907895   0.000000
    36  H    4.280057   2.959944   3.865562   2.791652   4.228274
    37  H    6.381727   5.041538   5.413546   4.928557   4.265229
    38  H    8.390822   6.833641   8.468391   8.331980   7.114273
    39  H    9.055879   7.700965   8.982337   9.178030   7.274359
    40  H    9.959484   8.442194  10.123393  10.060337   8.659067
    41  H   11.030453   9.582381  10.629349  10.695037   8.637442
    42  H   10.498815   8.909968  10.204405   9.988266   8.504378
    43  H    7.443573   6.155238   6.806628   7.016010   4.852576
    44  H   11.387269   9.994857  10.441044  10.434357   8.226457
    45  H   10.579927   9.431621   9.143714   9.291965   6.733181
    46  O    8.455058   7.863736   6.396065   6.920524   3.947752
    47  H    9.430895   8.810879   7.359813   7.850899   4.916438
    48  H    8.168620   7.719447   5.960433   6.480121   3.761016
    49  Mg   7.456123   6.629156   5.839023   6.350640   3.248611
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.558604   0.000000
    38  H    6.116206   4.885169   0.000000
    39  H    7.269201   5.904501   1.784152   0.000000
    40  H    7.878026   6.568890   1.766383   1.767272   0.000000
    41  H    8.454974   6.496061   3.094404   2.536668   2.489603
    42  H    7.500588   5.598502   2.537218   3.094556   2.489819
    43  H    5.144024   3.474193   2.675419   2.751116   4.015893
    44  H    8.141248   5.700329   4.763265   4.723051   5.001082
    45  H    7.377164   4.865176   5.982541   5.955239   6.762452
    46  O    6.104851   4.440323   7.625881   7.658288   8.929707
    47  H    6.938834   5.099926   8.105326   8.074984   9.301187
    48  H    5.967503   4.632985   8.272844   8.407379   9.667933
    49  Mg   5.157650   3.372885   5.691744   5.679306   7.016823
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759787   0.000000
    43  H    3.841898   3.788328   0.000000
    44  H    2.857316   2.921113   4.220189   0.000000
    45  H    4.927990   4.959245   4.252801   2.546953   0.000000
    46  O    7.829918   7.797659   5.076281   6.218696   3.900825
    47  H    7.961745   7.991018   5.613285   6.084980   3.607854
    48  H    8.699927   8.570803   5.747684   7.101942   4.784900
    49  Mg   6.196977   6.207372   3.070095   5.198228   3.517969
                   46         47         48         49
    46  O    0.000000
    47  H    0.979780   0.000000
    48  H    0.981146   1.598973   0.000000
    49  Mg   2.063663   2.753261   2.741435   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.411885   -3.016498   -1.707195
      2          6           0        3.813584   -3.489188   -0.349315
      3          6           0        2.467634   -2.881242   -0.073920
      4          6           0        2.038541   -1.928147    0.834076
      5          7           0        1.321312   -3.195461   -0.828106
      6          6           0        0.265850   -2.459926   -0.379519
      7          7           0        0.670134   -1.645818    0.625276
      8          6           0        3.210221    3.869457   -1.998637
      9          6           0        3.158472    3.817702   -0.444340
     10          6           0        1.931339    3.123339    0.076881
     11          6           0        1.743124    1.846686    0.578621
     12          7           0        0.649113    3.708246    0.100171
     13          6           0       -0.250513    2.813218    0.600532
     14          7           0        0.377888    1.642084    0.877590
     15          6           0       -4.039119    0.069692   -3.184867
     16          6           0       -4.864578   -0.222635   -1.914705
     17          6           0       -4.025111   -0.287621   -0.666727
     18          6           0       -2.673033   -0.088757   -0.443349
     19          7           0       -4.549011   -0.599393    0.598001
     20          6           0       -3.549849   -0.584612    1.523882
     21          7           0       -2.376209   -0.280238    0.929902
     22          1           0        5.398544   -3.469410   -1.853954
     23          1           0        4.533733   -1.924089   -1.731633
     24          1           0        3.781623   -3.312262   -2.560300
     25          1           0        4.496420   -3.218918    0.467743
     26          1           0        3.737017   -4.588408   -0.338007
     27          1           0        2.620252   -1.442847    1.605419
     28          1           0        1.284599   -3.878623   -1.578654
     29          1           0       -0.736625   -2.532369   -0.777530
     30          1           0        3.203302    2.859320   -2.430816
     31          1           0        4.130491    4.369731   -2.320370
     32          1           0        2.361930    4.430097   -2.418597
     33          1           0        4.043433    3.286579   -0.068615
     34          1           0        3.213518    4.838703   -0.035646
     35          1           0        2.486013    1.065951    0.677602
     36          1           0        0.431718    4.659251   -0.186325
     37          1           0       -1.301978    3.025168    0.746693
     38          1           0       -3.529180    1.038924   -3.121030
     39          1           0       -3.291551   -0.711852   -3.369059
     40          1           0       -4.700336    0.104296   -4.056430
     41          1           0       -5.401184   -1.174518   -2.038617
     42          1           0       -5.635428    0.552194   -1.792763
     43          1           0       -1.917736    0.188342   -1.162043
     44          1           0       -5.524227   -0.804233    0.791931
     45          1           0       -3.702103   -0.793154    2.571455
     46          8           0        0.035152   -0.184149    3.508728
     47          1           0       -0.488282   -0.635264    4.203337
     48          1           0        0.740463    0.351123    3.931418
     49         12           0       -0.416577   -0.142107    1.495552
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2080159      0.1561575      0.1198280
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1774.4669975847 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12344 LenP2D=   47756.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.63D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999959    0.004241    0.001956    0.007800 Ang=   1.04 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.396871058     A.U. after   13 cycles
            NFock= 13  Conv=0.45D-08     -V/T= 2.0064
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12344 LenP2D=   47756.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001314920   -0.000436883    0.000608801
      3        6           0.002190476   -0.001663474    0.001049908
      4        6           0.000898348    0.002784943    0.001721599
      5        7          -0.002124139   -0.001421348   -0.001405346
      6        6          -0.001889752    0.004242762   -0.001247057
      7        7           0.002390713   -0.005310701    0.000229016
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000313798    0.000940484    0.000678557
     10        6           0.001867335    0.001894146   -0.002051814
     11        6           0.001963588   -0.001331766    0.004885980
     12        7          -0.003580423    0.000198044   -0.001342740
     13        6          -0.001738242   -0.005365019    0.002398113
     14        7           0.001463977    0.005939664   -0.004188686
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000156922    0.000039708   -0.000312310
     17        6          -0.000162098   -0.000193643    0.000000408
     18        6          -0.000041387   -0.000193884   -0.000475218
     19        7           0.001004479    0.000192560    0.000143644
     20        6          -0.001851658   -0.000536783   -0.000320480
     21        7           0.002412453    0.000730682    0.000781105
     22        1           0.000359388    0.000041834    0.000072446
     23        1           0.000406670   -0.002073908   -0.000238713
     24        1          -0.001661380    0.000521604   -0.001525599
     25        1           0.001832134   -0.000234819    0.001195736
     26        1          -0.000318094    0.002103076    0.000349441
     27        1           0.001220997   -0.000932530    0.000971570
     28        1          -0.000555028    0.000414197   -0.000917073
     29        1          -0.001798159    0.000640002   -0.000067479
     30        1          -0.000010304    0.001420148   -0.000897676
     31        1           0.000426039   -0.000108964   -0.000049320
     32        1          -0.001559865   -0.000972701   -0.000357883
     33        1           0.001716008    0.000716008    0.000137707
     34        1           0.000159795   -0.001375694    0.001034199
     35        1           0.002106295    0.001746232   -0.001039653
     36        1          -0.001080334   -0.001568165   -0.000231357
     37        1          -0.002268837   -0.000776951    0.001643780
     38        1          -0.000054564   -0.000025442   -0.000079832
     39        1          -0.000063479    0.000006454   -0.000060056
     40        1          -0.000032333   -0.000012259   -0.000083332
     41        1          -0.000030241    0.000028055    0.000040161
     42        1          -0.000038963    0.000026405    0.000062823
     43        1          -0.000014632   -0.000270149   -0.000111811
     44        1          -0.000082973    0.000122108    0.000020132
     45        1           0.000015606   -0.000047253    0.000071363
     46        8           0.004409204    0.002503518   -0.001359187
     47        1          -0.002100050   -0.001235031    0.001946742
     48        1           0.002251614   -0.000736641    0.002568448
     49       12          -0.005667245   -0.000756869   -0.004301501
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005939664 RMS     0.001674364

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006324430 RMS     0.001001007
 Search for a local minimum.
 Step number   5 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -1.11D-03 DEPred=-1.12D-03 R= 9.93D-01
 TightC=F SS=  1.41D+00  RLast= 6.91D-01 DXNew= 2.4000D+00 2.0720D+00
 Trust test= 9.93D-01 RLast= 6.91D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00308   0.00718
     Eigenvalues ---    0.00755   0.00842   0.00952   0.01146   0.01375
     Eigenvalues ---    0.01425   0.01427   0.01582   0.01668   0.01763
     Eigenvalues ---    0.01842   0.01863   0.01872   0.01912   0.01933
     Eigenvalues ---    0.02006   0.02083   0.02126   0.02163   0.02269
     Eigenvalues ---    0.02278   0.02290   0.02656   0.03015   0.03317
     Eigenvalues ---    0.03914   0.03966   0.04048   0.04499   0.05197
     Eigenvalues ---    0.05292   0.05304   0.05323   0.05357   0.05371
     Eigenvalues ---    0.05557   0.05568   0.05572   0.05924   0.07437
     Eigenvalues ---    0.09401   0.09457   0.09474   0.09909   0.10222
     Eigenvalues ---    0.12160   0.12346   0.12829   0.12863   0.12938
     Eigenvalues ---    0.13398   0.15184   0.15946   0.15993   0.15994
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16004   0.16012   0.16062
     Eigenvalues ---    0.16393   0.17509   0.19594   0.20532   0.22049
     Eigenvalues ---    0.22658   0.22745   0.22788   0.22938   0.23189
     Eigenvalues ---    0.23561   0.23817   0.24802   0.24862   0.24967
     Eigenvalues ---    0.25260   0.27402   0.27469   0.28015   0.31824
     Eigenvalues ---    0.31990   0.32163   0.33709   0.33716   0.33770
     Eigenvalues ---    0.33794   0.33866   0.33927   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34101   0.34113   0.34209   0.34237
     Eigenvalues ---    0.34254   0.34412   0.35736   0.36076   0.36195
     Eigenvalues ---    0.36329   0.36355   0.36448   0.39351   0.39598
     Eigenvalues ---    0.40228   0.42811   0.42954   0.43080   0.45335
     Eigenvalues ---    0.45418   0.45452   0.45550   0.45578   0.45662
     Eigenvalues ---    0.49422   0.49493   0.49612   0.50638   0.53265
     Eigenvalues ---    0.54331   0.54932   0.560141000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.39266759D-03 EMin= 2.29858896D-03
 Quartic linear search produced a step of -0.13635.
 Iteration  1 RMS(Cart)=  0.05315378 RMS(Int)=  0.00088085
 Iteration  2 RMS(Cart)=  0.00139301 RMS(Int)=  0.00005724
 New curvilinear step failed, DQL= 8.61D-06 SP=-1.03D-02.
 ITry= 1 IFail=1 DXMaxC= 2.18D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04596156 RMS(Int)=  0.00066602
 Iteration  2 RMS(Cart)=  0.00105061 RMS(Int)=  0.00006153
 New curvilinear step failed, DQL= 5.03D-06 SP=-4.05D-02.
 ITry= 2 IFail=1 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03878106 RMS(Int)=  0.00048285
 Iteration  2 RMS(Cart)=  0.00075711 RMS(Int)=  0.00006753
 New curvilinear step failed, DQL= 2.72D-06 SP=-6.15D-02.
 ITry= 3 IFail=1 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03162026 RMS(Int)=  0.00033201
 Iteration  2 RMS(Cart)=  0.00051255 RMS(Int)=  0.00007364
 New curvilinear step failed, DQL= 1.33D-06 SP=-8.17D-02.
 ITry= 4 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02449644 RMS(Int)=  0.00021506
 Iteration  2 RMS(Cart)=  0.00031693 RMS(Int)=  0.00007892
 New curvilinear step failed, DQL= 5.72D-07 SP=-1.08D-01.
 ITry= 5 IFail=1 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01745496 RMS(Int)=  0.00013526
 Iteration  2 RMS(Cart)=  0.00017022 RMS(Int)=  0.00008283
 New curvilinear step failed, DQL= 2.11D-07 SP=-1.43D-01.
 ITry= 6 IFail=1 DXMaxC= 7.50D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01066017 RMS(Int)=  0.00009582
 Iteration  2 RMS(Cart)=  0.00007221 RMS(Int)=  0.00008506
 New curvilinear step failed, DQL= 6.40D-08 SP=-1.74D-01.
 ITry= 7 IFail=1 DXMaxC= 4.68D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00519162 RMS(Int)=  0.00008618
 Iteration  2 RMS(Cart)=  0.00002268 RMS(Int)=  0.00008543
 New curvilinear step failed, DQL= 4.19D-06 SP=-6.09D-04.
 ITry= 8 IFail=1 DXMaxC= 2.29D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00668073 RMS(Int)=  0.00008531
 Iteration  2 RMS(Cart)=  0.00002818 RMS(Int)=  0.00008381
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008381
 ITry= 9 IFail=0 DXMaxC= 4.19D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00080   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00427  -0.00044   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00019   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00051   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95294   0.00028   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00004   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00020   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00016   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00028   0.00000   0.00000   0.00000   4.60240
    R1        2.94290  -0.00209  -0.00077  -0.00440  -0.00172   2.94119
    R2        2.07023  -0.00030  -0.00012  -0.00032  -0.00024   2.06999
    R3        2.07767  -0.00210  -0.00078  -0.00309  -0.00129   2.07638
    R4        2.08084  -0.00231  -0.00097  -0.00298  -0.00159   2.07925
    R5        2.83901  -0.00011  -0.00016  -0.00023  -0.00015   2.83886
    R6        2.07603  -0.00218  -0.00092  -0.00288  -0.00149   2.07454
    R7        2.08237  -0.00210  -0.00083  -0.00295  -0.00142   2.08095
    R8        2.61641  -0.00013  -0.00009   0.00019   0.00004   2.61646
    R9        2.66014  -0.00362  -0.00132  -0.00237  -0.00182   2.65832
   R10        2.66970  -0.00148   0.00031  -0.00393  -0.00041   2.66929
   R11        2.04307  -0.00181  -0.00076  -0.00165  -0.00109   2.04198
   R12        2.57464   0.00057  -0.00031   0.00129  -0.00008   2.57456
   R13        1.91915  -0.00106  -0.00027  -0.00122  -0.00051   1.91864
   R14        2.56044  -0.00435  -0.00124  -0.00256  -0.00174   2.55870
   R15        2.04284  -0.00183  -0.00072  -0.00221  -0.00117   2.04168
   R16        3.87254   0.00078   0.00067   0.00381   0.00152   3.87406
   R17        2.94045  -0.00144  -0.00051  -0.00319  -0.00114   2.93931
   R18        2.07630  -0.00166  -0.00072  -0.00214  -0.00103   2.07526
   R19        2.07068  -0.00039  -0.00014  -0.00051  -0.00029   2.07039
   R20        2.07894  -0.00187  -0.00072  -0.00264  -0.00133   2.07762
   R21        2.84067  -0.00023  -0.00018  -0.00008  -0.00015   2.84052
   R22        2.07562  -0.00185  -0.00079  -0.00243  -0.00127   2.07435
   R23        2.08085  -0.00168  -0.00070  -0.00226  -0.00115   2.07969
   R24        2.61644  -0.00055  -0.00039   0.00089  -0.00005   2.61639
   R25        2.66362  -0.00511  -0.00147  -0.00493  -0.00252   2.66109
   R26        2.66921  -0.00090   0.00002  -0.00207  -0.00029   2.66892
   R27        2.04512  -0.00282  -0.00084  -0.00399  -0.00164   2.04349
   R28        2.57777  -0.00009  -0.00034   0.00032  -0.00036   2.57742
   R29        1.92135  -0.00183  -0.00050  -0.00197  -0.00089   1.92046
   R30        2.56558  -0.00632  -0.00163  -0.00460  -0.00254   2.56304
   R31        2.04568  -0.00280  -0.00097  -0.00385  -0.00174   2.04394
   R32        3.87112   0.00126   0.00008   0.00940   0.00207   3.87320
   R33        2.91542   0.00021   0.00003   0.00027   0.00008   2.91550
   R34        2.07313   0.00000   0.00001  -0.00002   0.00001   2.07314
   R35        2.07319   0.00001   0.00003  -0.00007   0.00001   2.07320
   R36        2.06839  -0.00008  -0.00002  -0.00007  -0.00004   2.06835
   R37        2.84489  -0.00028  -0.00008  -0.00016  -0.00011   2.84477
   R38        2.07817  -0.00004  -0.00004   0.00003  -0.00003   2.07814
   R39        2.07822  -0.00003  -0.00003   0.00005  -0.00002   2.07820
   R40        2.61682  -0.00040   0.00000  -0.00045  -0.00008   2.61673
   R41        2.65317   0.00011  -0.00030   0.00096  -0.00011   2.65307
   R42        2.67954  -0.00103  -0.00020  -0.00136  -0.00047   2.67907
   R43        2.03861  -0.00016  -0.00006  -0.00030  -0.00012   2.03849
   R44        2.57433   0.00093   0.00004   0.00153   0.00035   2.57468
   R45        1.91843  -0.00011   0.00003  -0.00036  -0.00004   1.91839
   R46        2.55140  -0.00064   0.00007  -0.00151  -0.00023   2.55117
   R47        2.03888  -0.00006   0.00002  -0.00021  -0.00002   2.03885
   R48        3.86318   0.00100   0.00102   0.00593   0.00221   3.86539
   R49        1.85152  -0.00164  -0.00007  -0.00257  -0.00059   1.85093
   R50        1.85410  -0.00292  -0.00157  -0.00376  -0.00232   1.85177
   R51        3.89976  -0.00485  -0.00444  -0.01070  -0.00658   3.89318
    A1        1.91488   0.00030   0.00020   0.00165   0.00058   1.91546
    A2        1.94286  -0.00042  -0.00017  -0.00192  -0.00059   1.94227
    A3        1.95423  -0.00010  -0.00012  -0.00070  -0.00022   1.95401
    A4        1.88387   0.00018   0.00011   0.00157   0.00039   1.88426
    A5        1.87619  -0.00010  -0.00008  -0.00015  -0.00006   1.87613
    A6        1.88924   0.00016   0.00006  -0.00032  -0.00006   1.88918
    A7        1.96189   0.00053  -0.00032   0.00281   0.00042   1.96231
    A8        1.91242  -0.00008   0.00020  -0.00202  -0.00020   1.91223
    A9        1.91603  -0.00047  -0.00044  -0.00013  -0.00059   1.91545
   A10        1.89755  -0.00042   0.00043  -0.00498  -0.00062   1.89693
   A11        1.91722   0.00023   0.00017   0.00281   0.00069   1.91791
   A12        1.85560   0.00019  -0.00001   0.00137   0.00029   1.85588
   A13        2.31371  -0.00016   0.00048  -0.00359  -0.00014   2.31357
   A14        2.14245   0.00098  -0.00030   0.00334   0.00028   2.14273
   A15        1.82621  -0.00082  -0.00026   0.00014  -0.00024   1.82596
   A16        1.91860   0.00089   0.00027   0.00131   0.00054   1.91914
   A17        2.22702  -0.00048  -0.00057   0.00045  -0.00049   2.22654
   A18        2.13756  -0.00041   0.00029  -0.00176  -0.00006   2.13750
   A19        1.91128  -0.00021   0.00014  -0.00191  -0.00023   1.91105
   A20        2.18407  -0.00025  -0.00011  -0.00023  -0.00017   2.18390
   A21        2.18767   0.00047  -0.00001   0.00243   0.00047   2.18814
   A22        1.91495   0.00110   0.00060   0.00195   0.00107   1.91602
   A23        2.16638  -0.00037  -0.00044  -0.00034  -0.00051   2.16587
   A24        2.20185  -0.00073  -0.00026  -0.00162  -0.00059   2.20126
   A25        1.85307  -0.00091  -0.00066  -0.00069  -0.00083   1.85225
   A26        2.21121  -0.00025  -0.00327   0.00478  -0.00210   2.20911
   A27        2.21130   0.00109   0.00334  -0.00618   0.00197   2.21327
   A28        1.94134  -0.00027  -0.00006  -0.00162  -0.00046   1.94088
   A29        1.91390   0.00033   0.00007   0.00221   0.00053   1.91443
   A30        1.95263  -0.00010   0.00001  -0.00094  -0.00014   1.95249
   A31        1.88550   0.00007   0.00006   0.00108   0.00023   1.88574
   A32        1.88969   0.00007   0.00017  -0.00109  -0.00007   1.88961
   A33        1.87847  -0.00010  -0.00025   0.00045  -0.00008   1.87839
   A34        1.97020   0.00028  -0.00043   0.00326   0.00034   1.97054
   A35        1.90814  -0.00001  -0.00005  -0.00091  -0.00019   1.90795
   A36        1.91584  -0.00034  -0.00014  -0.00092  -0.00045   1.91540
   A37        1.89205  -0.00029   0.00033  -0.00406  -0.00051   1.89153
   A38        1.91816   0.00023   0.00025   0.00193   0.00060   1.91876
   A39        1.85576   0.00012   0.00008   0.00049   0.00019   1.85595
   A40        2.29500   0.00133   0.00071   0.00083   0.00109   2.29609
   A41        2.16116  -0.00008  -0.00046   0.00007  -0.00065   2.16051
   A42        1.82655  -0.00125  -0.00039  -0.00097  -0.00057   1.82599
   A43        1.91948   0.00094   0.00040   0.00235   0.00083   1.92030
   A44        2.22058   0.00019  -0.00112   0.00626   0.00015   2.22073
   A45        2.14078  -0.00106   0.00086  -0.00673  -0.00047   2.14031
   A46        1.91105   0.00025   0.00018  -0.00093   0.00002   1.91107
   A47        2.18706  -0.00064  -0.00041  -0.00080  -0.00058   2.18648
   A48        2.18470   0.00041   0.00027   0.00212   0.00069   2.18538
   A49        1.91303   0.00147   0.00053   0.00364   0.00137   1.91439
   A50        2.16716  -0.00062   0.00003  -0.00263  -0.00053   2.16664
   A51        2.20299  -0.00085  -0.00063  -0.00102  -0.00087   2.20213
   A52        1.85379  -0.00133  -0.00062  -0.00258  -0.00114   1.85265
   A53        2.17107  -0.00014   0.00021  -0.00374  -0.00008   2.17099
   A54        2.25670   0.00143  -0.00010   0.00566   0.00068   2.25738
   A55        1.94787  -0.00009   0.00007  -0.00088  -0.00011   1.94776
   A56        1.94747  -0.00004   0.00001  -0.00042  -0.00007   1.94740
   A57        1.91595  -0.00002  -0.00009   0.00042   0.00000   1.91595
   A58        1.89907   0.00002   0.00019  -0.00080   0.00003   1.89910
   A59        1.87466   0.00008  -0.00004   0.00074   0.00010   1.87476
   A60        1.87599   0.00006  -0.00014   0.00106   0.00007   1.87606
   A61        1.97395  -0.00075  -0.00036  -0.00103  -0.00057   1.97338
   A62        1.90956   0.00022   0.00000   0.00033   0.00006   1.90962
   A63        1.91009   0.00012   0.00008  -0.00052  -0.00002   1.91008
   A64        1.90512   0.00025   0.00012   0.00059   0.00024   1.90536
   A65        1.90641   0.00026   0.00018   0.00009   0.00020   1.90661
   A66        1.85492  -0.00007   0.00000   0.00066   0.00013   1.85505
   A67        2.30768  -0.00081  -0.00079   0.00063  -0.00066   2.30702
   A68        2.15107   0.00074   0.00076  -0.00073   0.00061   2.15168
   A69        1.82443   0.00007   0.00003   0.00010   0.00005   1.82448
   A70        1.91902   0.00015   0.00008  -0.00013   0.00006   1.91907
   A71        2.23069   0.00001  -0.00027   0.00115  -0.00004   2.23065
   A72        2.13333  -0.00016   0.00017  -0.00101  -0.00003   2.13330
   A73        1.91361  -0.00043  -0.00003  -0.00073  -0.00018   1.91343
   A74        2.18382   0.00021   0.00013   0.00003   0.00013   2.18395
   A75        2.18576   0.00022  -0.00010   0.00070   0.00004   2.18580
   A76        1.91878  -0.00026   0.00004  -0.00052  -0.00007   1.91872
   A77        2.15833   0.00011  -0.00027   0.00100  -0.00006   2.15826
   A78        2.20607   0.00015   0.00023  -0.00048   0.00014   2.20620
   A79        1.84891   0.00048  -0.00011   0.00132   0.00015   1.84906
   A80        2.04824   0.00021  -0.00019   0.00344   0.00050   2.04874
   A81        2.38440  -0.00069   0.00025  -0.00467  -0.00068   2.38372
   A82        1.90690   0.00109  -0.00079   0.00908   0.00121   1.90811
   A83        2.19449   0.00153   0.00359  -0.00133   0.00350   2.19799
   A84        2.17307  -0.00249  -0.00171  -0.00888  -0.00331   2.16976
   A85        1.88108  -0.00042   0.00026  -0.00218   0.00041   1.88149
   A86        1.91904  -0.00007  -0.00524   0.01406  -0.00248   1.91655
   A87        1.85799   0.00112  -0.00051   0.00796   0.00094   1.85893
   A88        1.92532   0.00042  -0.00612   0.01973  -0.00216   1.92316
   A89        1.79993   0.00035   0.00207  -0.00445   0.00101   1.80094
   A90        2.06960  -0.00133   0.00932  -0.03455   0.00245   2.07206
    D1        3.12229  -0.00014   0.00091  -0.00519  -0.00015   3.12214
    D2        1.01038   0.00009   0.00044   0.00068   0.00049   1.01087
    D3       -1.02134   0.00018   0.00059   0.00027   0.00060  -1.02074
    D4        1.03823  -0.00030   0.00075  -0.00700  -0.00064   1.03759
    D5       -1.07368  -0.00006   0.00028  -0.00114   0.00000  -1.07368
    D6       -3.10540   0.00003   0.00043  -0.00155   0.00011  -3.10529
    D7       -1.07922  -0.00013   0.00087  -0.00473   0.00002  -1.07920
    D8        3.09206   0.00011   0.00040   0.00113   0.00066   3.09272
    D9        1.06034   0.00020   0.00055   0.00072   0.00077   1.06111
   D10       -1.90615   0.00013   0.00364   0.00633   0.00478  -1.90137
   D11        1.18471  -0.00001   0.00144   0.00292   0.00195   1.18666
   D12        0.21427   0.00008   0.00398   0.00216   0.00438   0.21865
   D13       -2.97805  -0.00006   0.00178  -0.00125   0.00155  -2.97650
   D14        2.23814   0.00020   0.00431   0.00253   0.00475   2.24289
   D15       -0.95418   0.00007   0.00211  -0.00088   0.00192  -0.95226
   D16        3.07822   0.00025   0.00001  -0.00003   0.00014   3.07836
   D17       -0.06414  -0.00034  -0.00169  -0.00805  -0.00328  -0.06742
   D18       -0.01929   0.00032   0.00192   0.00284   0.00259  -0.01670
   D19        3.12154  -0.00027   0.00022  -0.00518  -0.00083   3.12071
   D20       -3.10485   0.00056   0.00314   0.01396   0.00585  -3.09900
   D21        0.05576   0.00002   0.00193  -0.00190   0.00153   0.05728
   D22       -0.00186   0.00047   0.00150   0.01124   0.00369   0.00183
   D23       -3.12444  -0.00008   0.00029  -0.00462  -0.00063  -3.12507
   D24        0.03336  -0.00098  -0.00462  -0.01575  -0.00788   0.02548
   D25       -2.98252  -0.00044  -0.00071   0.00201  -0.00041  -2.98293
   D26       -3.10751  -0.00043  -0.00302  -0.00822  -0.00467  -3.11218
   D27        0.15979   0.00011   0.00090   0.00954   0.00280   0.16259
   D28        0.02321  -0.00109  -0.00453  -0.02182  -0.00888   0.01433
   D29       -3.11555  -0.00043   0.00025  -0.01770  -0.00319  -3.11874
   D30       -3.13744  -0.00055  -0.00331  -0.00596  -0.00456   3.14119
   D31        0.00698   0.00010   0.00147  -0.00184   0.00113   0.00811
   D32       -0.03416   0.00127   0.00553   0.02275   0.01015  -0.02401
   D33        2.98171   0.00060   0.00083   0.00602   0.00227   2.98399
   D34        3.10453   0.00060   0.00063   0.01853   0.00431   3.10884
   D35       -0.16278  -0.00007  -0.00407   0.00181  -0.00356  -0.16634
   D36        1.11010  -0.00048   0.02311  -0.09564   0.00404   1.11414
   D37       -3.07379  -0.00027   0.01309  -0.06484   0.00022  -3.07357
   D38       -0.81124  -0.00120   0.02087  -0.09322   0.00229  -0.80895
   D39       -1.88073   0.00033   0.02834  -0.07497   0.01329  -1.86744
   D40        0.21856   0.00054   0.01832  -0.04417   0.00947   0.22804
   D41        2.48111  -0.00039   0.02611  -0.07255   0.01155   2.49265
   D42       -1.04065   0.00025   0.00002   0.00425   0.00082  -1.03983
   D43        1.06678   0.00006   0.00012   0.00060   0.00026   1.06704
   D44        3.09612   0.00000   0.00010   0.00014   0.00013   3.09625
   D45       -3.12515   0.00011  -0.00006   0.00249   0.00047  -3.12468
   D46       -1.01772  -0.00007   0.00004  -0.00116  -0.00009  -1.01781
   D47        1.01162  -0.00013   0.00003  -0.00162  -0.00022   1.01140
   D48        1.07516   0.00008   0.00020   0.00105   0.00031   1.07547
   D49       -3.10059  -0.00011   0.00030  -0.00260  -0.00025  -3.10084
   D50       -1.07125  -0.00017   0.00028  -0.00305  -0.00039  -1.07163
   D51        1.77440  -0.00023  -0.00066  -0.01871  -0.00425   1.77015
   D52       -1.32867   0.00007   0.00359  -0.01612   0.00049  -1.32818
   D53       -0.34219  -0.00020  -0.00054  -0.01683  -0.00387  -0.34606
   D54        2.83793   0.00010   0.00371  -0.01424   0.00086   2.83880
   D55       -2.36366  -0.00030  -0.00096  -0.01619  -0.00414  -2.36780
   D56        0.81646   0.00000   0.00329  -0.01359   0.00060   0.81705
   D57       -3.08869  -0.00035   0.00059  -0.01209  -0.00191  -3.09061
   D58       -0.01970   0.00066   0.00302   0.01661   0.00635  -0.01335
   D59        0.01982  -0.00060  -0.00307  -0.01431  -0.00599   0.01383
   D60        3.08881   0.00042  -0.00064   0.01439   0.00227   3.09109
   D61        3.11651  -0.00071  -0.00466  -0.00913  -0.00645   3.11006
   D62       -0.05336   0.00003  -0.00221   0.00530  -0.00113  -0.05450
   D63        0.00474  -0.00052  -0.00141  -0.00715  -0.00282   0.00192
   D64        3.11805   0.00022   0.00104   0.00728   0.00249   3.12055
   D65       -0.03705   0.00147   0.00641   0.03047   0.01257  -0.02448
   D66        3.04806   0.00076   0.00015   0.01937   0.00413   3.05219
   D67       -3.10999   0.00045   0.00419   0.00271   0.00474  -3.10525
   D68       -0.02488  -0.00026  -0.00207  -0.00839  -0.00370  -0.02858
   D69       -0.02851   0.00143   0.00556   0.02678   0.01093  -0.01758
   D70        3.11292   0.00054   0.00111   0.01289   0.00365   3.11656
   D71        3.14131   0.00071   0.00312   0.01243   0.00564  -3.13623
   D72       -0.00045  -0.00018  -0.00133  -0.00145  -0.00164  -0.00209
   D73        0.03959  -0.00179  -0.00723  -0.03461  -0.01421   0.02538
   D74       -3.04177  -0.00095  -0.00058  -0.02235  -0.00516  -3.04693
   D75       -3.10183  -0.00087  -0.00268  -0.02037  -0.00675  -3.10858
   D76        0.09999  -0.00004   0.00398  -0.00811   0.00230   0.10229
   D77       -0.55308   0.00053  -0.02584   0.11220  -0.00342  -0.55650
   D78       -2.64841   0.00062  -0.01638   0.08491   0.00061  -2.64780
   D79        1.40776   0.00177  -0.02538   0.11829  -0.00176   1.40600
   D80        2.51841  -0.00047  -0.03364   0.09804  -0.01398   2.50443
   D81        0.42308  -0.00037  -0.02417   0.07075  -0.00995   0.41313
   D82       -1.80394   0.00078  -0.03318   0.10413  -0.01232  -1.81626
   D83       -1.06581   0.00005   0.00038   0.00032   0.00044  -1.06537
   D84        3.08974   0.00008   0.00047   0.00003   0.00047   3.09021
   D85        1.06387  -0.00003   0.00042  -0.00065   0.00029   1.06416
   D86        1.06309  -0.00002   0.00068  -0.00164   0.00034   1.06343
   D87       -1.06455   0.00001   0.00076  -0.00193   0.00037  -1.06418
   D88       -3.09042  -0.00010   0.00071  -0.00261   0.00019  -3.09023
   D89        3.14094   0.00002   0.00044  -0.00032   0.00038   3.14132
   D90        1.01330   0.00005   0.00053  -0.00061   0.00041   1.01372
   D91       -1.01257  -0.00006   0.00048  -0.00129   0.00023  -1.01234
   D92        0.04659  -0.00004  -0.00055   0.00086  -0.00037   0.04622
   D93       -3.09074  -0.00011  -0.00073  -0.00141  -0.00100  -3.09174
   D94        2.17671  -0.00008  -0.00070   0.00101  -0.00050   2.17621
   D95       -0.96062  -0.00015  -0.00088  -0.00126  -0.00113  -0.96175
   D96       -2.08515   0.00013  -0.00054   0.00217  -0.00010  -2.08525
   D97        1.06071   0.00005  -0.00071  -0.00010  -0.00073   1.05998
   D98       -3.13418  -0.00023  -0.00054  -0.00498  -0.00153  -3.13570
   D99        0.02589  -0.00009   0.00036  -0.00514  -0.00066   0.02523
   D100       0.00373  -0.00017  -0.00038  -0.00303  -0.00098   0.00275
   D101      -3.11938  -0.00003   0.00052  -0.00318  -0.00012  -3.11950
   D102       3.13831   0.00004  -0.00008   0.00134   0.00017   3.13849
   D103      -0.00357   0.00004   0.00001   0.00122   0.00025  -0.00332
   D104      -0.00002  -0.00002  -0.00022  -0.00040  -0.00031  -0.00032
   D105       3.14128  -0.00001  -0.00012  -0.00052  -0.00023   3.14106
   D106      -0.00609   0.00029   0.00085   0.00534   0.00191  -0.00418
   D107       3.08432   0.00024   0.00010   0.00644   0.00138   3.08570
   D108       3.11824   0.00016   0.00000   0.00551   0.00110   3.11935
   D109      -0.07453   0.00011  -0.00075   0.00661   0.00057  -0.07396
   D110      -0.00389   0.00020   0.00077   0.00385   0.00155  -0.00234
   D111       3.14139  -0.00002  -0.00022   0.00042  -0.00013   3.14126
   D112       3.13800   0.00020   0.00068   0.00397   0.00147   3.13947
   D113       0.00009  -0.00002  -0.00031   0.00054  -0.00021  -0.00012
   D114       0.00601  -0.00030  -0.00098  -0.00553  -0.00208   0.00392
   D115      -3.06938  -0.00029   0.00001  -0.00741  -0.00146  -3.07084
   D116      -3.13940  -0.00007   0.00005  -0.00198  -0.00035  -3.13975
   D117       0.06840  -0.00006   0.00104  -0.00386   0.00027   0.06867
   D118      -1.12762   0.00016   0.00582  -0.01816   0.00214  -1.12548
   D119       0.94468  -0.00015  -0.00030   0.00005  -0.00022   0.94446
   D120       3.01323  -0.00029   0.00400  -0.01453   0.00112   3.01435
   D121       1.94229   0.00015   0.00475  -0.01623   0.00145   1.94374
   D122      -2.26859  -0.00015  -0.00136   0.00198  -0.00091  -2.26951
   D123      -0.20005  -0.00029   0.00293  -0.01260   0.00043  -0.19962
   D124      -1.67515   0.00135   0.00039   0.03106   0.00685  -1.66830
   D125       2.63030   0.00125  -0.00057   0.03233   0.00561   2.63591
   D126       0.49739   0.00125  -0.00027   0.03167   0.00609   0.50349
   D127       1.62345   0.00009  -0.01475   0.04041  -0.00642   1.61704
   D128      -0.35428  -0.00001  -0.01572   0.04168  -0.00766  -0.36194
   D129      -2.48719  -0.00001  -0.01542   0.04102  -0.00717  -2.49436
         Item               Value     Threshold  Converged?
 Maximum Force            0.006325     0.000450     NO 
 RMS     Force            0.001015     0.000300     NO 
 Maximum Displacement     0.041910     0.001800     NO 
 RMS     Displacement     0.006676     0.001200     NO 
 Predicted change in Energy=-2.825053D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648145    3.075851
      2          6           0       -3.110703   -3.211790    1.651103
      3          6           0       -1.853120   -2.655537    1.046244
      4          6           0       -1.626580   -1.763203    0.012101
      5          7           0       -0.571674   -2.957399    1.541874
      6          6           0        0.364678   -2.269660    0.830265
      7          7           0       -0.242818   -1.506772   -0.109038
      8          6           0       -2.046019    4.208514    2.700644
      9          6           0       -2.344740    4.076402    1.179908
     10          6           0       -1.278181    3.320738    0.437711
     11          6           0       -1.226422    2.014327   -0.017867
     12          7           0       -0.025139    3.865784    0.097402
     13          6           0        0.727138    2.918758   -0.533053
     14          7           0        0.031486    1.756738   -0.606079
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.740241   -0.099924    1.031035
     17          6           0        4.639482   -0.208491    0.009888
     18          6           0        3.274743    0.012912    0.086726
     19          7           0        4.858856   -0.598083   -1.320957
     20          6           0        3.675744   -0.605865   -1.996594
     21          7           0        2.671971   -0.240004   -1.171280
     22          1           0       -4.318519   -3.066042    3.466124
     23          1           0       -3.483147   -1.553955    3.059684
     24          1           0       -2.583378   -2.911152    3.783053
     25          1           0       -3.954714   -2.970241    0.991967
     26          1           0       -3.053154   -4.310773    1.690482
     27          1           0       -2.360201   -1.306270   -0.636471
     28          1           0       -0.376225   -3.599750    2.303462
     29          1           0        1.429076   -2.342962    1.000460
     30          1           0       -1.959217    3.222140    3.175551
     31          1           0       -2.861802    4.750808    3.191317
     32          1           0       -1.116338    4.764489    2.888591
     33          1           0       -3.299617    3.552948    1.041545
     34          1           0       -2.472846    5.076119    0.737965
     35          1           0       -1.985060    1.251850    0.093721
     36          1           0        0.266100    4.823175    0.274519
     37          1           0        1.723709    3.091360   -0.916360
     38          1           0        4.727790    1.256626    2.432672
     39          1           0        4.529990   -0.472147    2.827030
     40          1           0        6.067881    0.343203    3.132756
     41          1           0        6.278426   -1.057413    1.085027
     42          1           0        6.473644    0.647586    0.695233
     43          1           0        2.705859    0.345587    0.940741
     44          1           0        5.761887   -0.837170   -1.718378
     45          1           0        3.583662   -0.871749   -3.038172
     46          8           0       -0.262577   -0.212338   -3.137483
     47          1           0        0.076437   -0.715437   -3.906456
     48          1           0       -1.040571    0.315916   -3.413000
     49         12           0        0.636222   -0.078873   -1.288510
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.556408   0.000000
     3  C    2.542361   1.502261   0.000000
     4  C    3.641284   2.643361   1.384569   0.000000
     5  N    3.218553   2.554078   1.406724   2.208877   0.000000
     6  C    4.386350   3.693190   2.261454   2.211560   1.362398
     7  N    4.616773   3.772260   2.290722   1.412526   2.222155
     8  C    6.996093   7.569412   7.063246   6.562438   7.407209
     9  C    7.063613   7.343464   6.751189   5.998375   7.262860
    10  C    6.857311   6.892342   6.034627   5.113607   6.413527
    11  C    5.997148   5.800713   4.830394   3.798784   5.251623
    12  N    7.911118   7.875706   6.838818   5.852980   6.995786
    13  C    7.804984   7.555340   6.342291   5.268579   6.365646
    14  N    6.680313   6.297181   5.074453   3.939709   5.215418
    15  C    9.117431   9.072779   7.788912   7.550611   6.700472
    16  C    9.691766   9.402521   8.011898   7.620681   6.947402
    17  C    8.929259   8.472234   7.015407   6.456056   6.087661
    18  C    7.769025   7.322560   5.859715   5.213743   5.072980
    19  N    9.564665   8.898229   7.408601   6.722755   6.576689
    20  C    8.929925   8.133413   6.635386   5.786962   6.007581
    21  N    7.779113   7.087783   5.588260   4.711482   5.026596
    22  H    1.095391   2.185031   3.478869   4.568829   4.213476
    23  H    1.098773   2.207087   2.815034   3.574688   3.570725
    24  H    1.100291   2.216679   2.844072   4.056271   3.011972
    25  H    2.184443   1.097798   2.125720   2.799516   3.427466
    26  H    2.189332   1.101192   2.143579   3.367817   2.830450
    27  H    4.078058   3.070384   2.215667   1.080570   3.266533
    28  H    3.248093   2.837861   2.157164   3.191650   1.015299
    29  H    5.250534   4.667739   3.297363   3.263435   2.161865
    30  H    6.041589   6.711581   6.252383   5.913688   6.540709
    31  H    7.418272   8.114011   7.776421   7.352926   8.208642
    32  H    7.754061   8.314439   7.680747   7.151594   7.857344
    33  H    6.526800   6.794773   6.374768   5.667475   7.076483
    34  H    8.121610   8.362423   7.762577   6.929601   8.294464
    35  H    5.104967   4.859691   4.023975   3.037386   4.670394
    36  H    8.774557   8.823743   7.811388   6.857949   7.927508
    37  H    8.658551   8.348240   7.047860   5.971034   6.920923
    38  H    9.025822   9.056465   7.780460   7.440197   6.829044
    39  H    8.211665   8.201746   6.977283   6.891589   5.818512
    40  H    9.914305   9.953877   8.722857   8.566222   7.583441
    41  H    9.993015   9.649742   8.287191   8.008647   7.123379
    42  H   10.663324  10.376327   8.964866   8.478926   7.959223
    43  H    7.114076   6.855067   5.459136   4.907076   4.691833
    44  H   10.484053   9.783408   8.302886   7.644707   7.432268
    45  H    9.438649   8.501741   7.030145   6.102907   6.526375
    46  O    7.367718   6.327645   5.099276   3.766372   5.433901
    47  H    8.028950   6.875762   5.658304   4.399223   5.927119
    48  H    7.508893   6.509630   5.419835   4.049377   5.956947
    49  Mg   6.466273   5.700521   4.276341   3.106256   4.213787
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354008   0.000000
     8  C    7.160762   6.618938   0.000000
     9  C    6.909102   6.103383   1.555418   0.000000
    10  C    5.840003   4.967471   2.549233   1.503141   0.000000
    11  C    4.647953   3.657038   3.588383   2.633904   1.384536
    12  N    6.191342   5.380925   3.313351   2.568411   1.408191
    13  C    5.376773   4.550375   4.450917   3.702811   2.263907
    14  N    4.287888   3.312520   4.611036   3.770549   2.291467
    15  C    5.719569   6.291270   8.270325   8.562591   7.453340
    16  C    5.800409   6.251078   9.054064   9.101142   7.830147
    17  C    4.816158   5.053368   8.452575   8.276993   6.903421
    18  C    3.772461   3.836795   7.262655   7.020369   5.638619
    19  N    5.255432   5.321799   9.324910   8.944101   7.490881
    20  C    4.660741   4.441805   8.830678   8.261963   6.773879
    21  N    3.667327   3.350978   7.552519   7.023307   5.556208
    22  H    5.432707   5.641316   7.659593   7.754810   7.694537
    23  H    4.504254   4.532412   5.949815   6.044042   5.958125
    24  H    4.221552   4.753828   7.221496   7.460510   7.192448
    25  H    4.378825   4.139098   7.622153   7.230665   6.859115
    26  H    4.072799   4.358748   8.637881   8.432510   7.934729
    27  H    3.241049   2.191277   6.453517   5.680900   4.871738
    28  H    2.118582   3.196641   7.994683   8.003795   7.224106
    29  H    1.080408   2.173805   7.608465   7.448632   6.302652
    30  H    6.407864   6.008091   1.098182   2.204763   2.822994
    31  H    8.079090   7.543787   1.095602   2.183561   3.483576
    32  H    7.477256   7.005536   1.099427   2.214054   2.849109
    33  H    6.882911   6.022344   2.180340   1.097696   2.122437
    34  H    7.875311   7.001778   2.187928   1.100527   2.144467
    35  H    4.297068   3.269024   3.942287   3.047502   2.213212
    36  H    7.115256   6.361945   3.407313   2.862496   2.160729
    37  H    5.799844   5.065749   5.342434   4.681552   3.301131
    38  H    5.834307   6.229253   7.393912   7.716296   6.656734
    39  H    4.956606   5.698301   8.072698   8.406201   7.336871
    40  H    6.682443   7.331886   8.997929   9.408644   8.372193
    41  H    6.042091   6.644873   9.981814  10.036138   8.757257
    42  H    6.771117   7.099223   9.449155   9.473942   8.203831
    43  H    3.511816   3.637027   6.371798   6.283688   4.997714
    44  H    6.138198   6.252585  10.293206   9.912651   8.455737
    45  H    5.223104   4.860558   9.509805   8.798997   7.300427
    46  O    4.513208   3.293543   7.537130   6.431839   5.127972
    47  H    4.993518   3.892110   8.509047   7.395601   6.082556
    48  H    5.163838   3.856781   7.317095   6.077575   4.890132
    49  Mg   3.059819   2.050064   6.441231   5.678516   4.266397
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210036   0.000000
    13  C    2.213551   1.363910   0.000000
    14  N    1.412331   2.223997   1.356302   0.000000
    15  C    7.118287   6.775592   6.001911   6.198590   0.000000
    16  C    7.355586   7.059611   6.057228   6.222316   1.542817
    17  C    6.272999   6.194034   5.037947   5.047293   2.542911
    18  C    4.927178   5.072864   3.913867   3.746949   3.065538
    19  N    6.749322   6.766923   5.482705   5.418463   3.875086
    20  C    5.900170   6.170656   4.822780   4.560269   4.778328
    21  N    4.648639   5.073603   3.763972   3.358362   4.450261
    22  H    6.892706   8.822222   8.790329   7.665806  10.166834
    23  H    5.224631   7.078595   7.116138   6.062273   8.922506
    24  H    6.367783   8.127451   7.973464   6.920346   8.543552
    25  H    5.771418   7.935556   7.676310   6.386538   9.845884
    26  H    6.801639   8.863569   8.455816   7.183584   9.496335
    27  H    3.562932   5.721994   5.233852   3.886271   8.337345
    28  H    6.134270   7.792571   7.194037   6.109307   6.816010
    29  H    5.203328   6.440402   5.525402   4.619715   4.833013
    30  H    3.491950   3.691875   4.589366   4.517856   7.800173
    31  H    4.523456   4.289783   5.487060   5.635227   9.272860
    32  H    4.002875   3.128758   4.302647   4.751503   7.781586
    33  H    2.790671   3.422204   4.369932   4.127624   9.238766
    34  H    3.391080   2.804729   4.063199   4.369945   9.228779
    35  H    1.081367   3.267102   3.244602   2.193420   7.644435
    36  H    3.194172   1.016262   2.119324   3.198989   7.065484
    37  H    3.266583   2.164697   1.081606   2.177409   5.604597
    38  H    6.483200   5.903517   5.250087   5.615994   1.097058
    39  H    6.885657   6.856946   6.103284   6.081998   1.097090
    40  H    8.119479   7.664648   6.971024   7.239823   1.094525
    41  H    8.183808   8.059045   7.017473   7.057164   2.171977
    42  H    7.852866   7.276563   6.299939   6.665210   2.172335
    43  H    4.377952   4.534463   3.564914   3.396509   2.931345
    44  H    7.736875   7.674926   6.392236   6.387728   4.334526
    45  H    6.370917   6.730489   5.366870   5.044004   5.829719
    46  O    3.952093   5.210751   4.191223   3.220518   7.837795
    47  H    4.926477   6.085127   5.001063   4.123852   8.230092
    48  H    3.800798   5.094662   4.265404   3.332278   8.572257
    49  Mg   3.076600   4.233021   3.092697   2.049607   5.921842
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505390   0.000000
    18  C    2.642562   1.384715   0.000000
    19  N    2.560637   1.403942   2.205516   0.000000
    20  C    3.699278   2.261121   2.209957   1.362462   0.000000
    21  N    3.779430   2.295049   1.417702   2.221056   1.350022
    22  H   10.765972  10.017831   8.863290  10.641014   9.990095
    23  H    9.555130   8.780013   7.547359   9.470625   8.815586
    24  H    9.206479   8.585503   7.518681   9.316011   8.825831
    25  H   10.111004   9.080305   7.872973   9.415720   8.529107
    26  H    9.771894   8.878612   7.829978   9.244065   8.520501
    27  H    8.357811   7.114664   5.832310   7.285934   6.226808
    28  H    7.160937   6.474445   5.594177   7.039354   6.623616
    29  H    4.859866   3.980440   3.129143   4.494104   4.128845
    30  H    8.655444   8.082913   6.872723   9.016585   8.553216
    31  H   10.108984   9.538626   8.351247  10.420164   9.917050
    32  H    8.609628   8.133076   7.050498   9.065341   8.698839
    33  H    9.750006   8.845452   7.527665   9.453738   8.670737
    34  H    9.712472   8.890580   7.687324   9.496820   8.807265
    35  H    7.898489   6.784112   5.403753   7.229299   6.313892
    36  H    7.401043   6.671893   5.676780   7.282101   6.801332
    37  H    5.487182   4.499854   3.590087   4.858481   4.318197
    38  H    2.197697   2.832710   3.026819   4.188896   4.918747
    39  H    2.197466   2.831570   3.052899   4.162908   4.900507
    40  H    2.172773   3.478073   4.145964   4.709916   5.738753
    41  H    1.099702   2.136056   3.341305   2.831064   4.058847
    42  H    1.099733   2.136988   3.317538   2.867795   4.079867
    43  H    3.068241   2.216390   1.078723   3.262083   3.236337
    44  H    2.846624   2.154515   3.188562   1.015170   2.117286
    45  H    4.669581   3.293226   3.262367   2.156349   1.078915
    46  O    7.309104   5.825473   4.791544   5.447720   4.119086
    47  H    7.538989   6.034577   5.167703   5.437841   4.076100
    48  H    8.117991   6.652380   5.564335   6.325763   5.009942
    49  Mg   5.606401   4.210549   2.976825   4.254559   3.165090
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.852059   0.000000
    23  H    7.583733   1.774667   0.000000
    24  H    7.700594   1.770635   1.781805   0.000000
    25  H    7.486440   2.502595   2.550235   3.110340   0.000000
    26  H    7.585374   2.510659   3.107998   2.560954   1.760044
    27  H    5.171624   4.874740   3.870907   4.707191   2.821894
    28  H    5.714300   4.144672   3.796066   2.744974   3.862885
    29  H    3.268589   6.295807   5.384503   4.915837   5.420216
    30  H    7.233898   6.722497   5.014666   6.194829   6.862626
    31  H    8.634993   7.956172   6.336673   7.689818   8.102234
    32  H    7.475212   8.479665   6.749355   7.865604   8.454562
    33  H    7.412351   7.122343   5.494272   7.057864   6.556189
    34  H    7.640388   8.783174   7.097110   8.548758   8.185619
    35  H    5.051118   5.955025   4.348994   5.594617   4.744727
    36  H    5.789157   9.666685   7.904542   8.958189   8.891982
    37  H    3.473064   9.676170   8.031141   8.755891   8.522277
    38  H    4.410755  10.079145   8.701264   8.523325   9.763601
    39  H    4.415043   9.242988   8.089178   7.580418   9.033168
    40  H    5.513353  10.936699   9.737900   9.265959  10.770994
    41  H    4.331928  11.045336   9.971667   9.447077  10.410799
    42  H    4.327170  11.744771  10.467813  10.209256  11.042073
    43  H    2.191962   8.207232   6.811900   6.830894   7.440469
    44  H    3.194292  11.552554  10.431410  10.208359  10.310592
    45  H    2.171535  10.467341   9.358902   9.419164   8.801863
    46  O    3.532463   8.258445   7.111743   7.782257   6.187913
    47  H    3.800529   8.899208   7.867710   8.427593   6.732672
    48  H    4.372336   8.336961   7.166466   8.036006   6.220514
    49  Mg   2.045478   7.488603   6.168620   6.641414   5.885345
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.862891   0.000000
    28  H    2.836767   4.223674   0.000000
    29  H    4.943561   4.255924   2.556647   0.000000
    30  H    7.755444   5.932857   7.057237   6.868909   0.000000
    31  H    9.187021   7.182740   8.757751   8.575142   1.775312
    32  H    9.356661   7.129331   8.417282   7.782032   1.780907
    33  H    7.894300   5.225920   7.829416   7.558041   2.541670
    34  H    9.452924   6.529674   9.061860   8.386695   3.105298
    35  H    5.885001   2.686612   5.568602   5.039958   3.657922
    36  H    9.820967   6.730338   8.687627   7.296096   3.991407
    37  H    9.187253   6.007978   7.716731   5.769997   5.506794
    38  H    9.596346   8.138039   7.046421   5.088200   7.009363
    39  H    8.575014   7.756695   5.841829   4.056103   7.475228
    40  H   10.340838   9.378720   7.600074   5.768941   8.527861
    41  H    9.900976   8.812001   7.227202   5.017568   9.515442
    42  H   10.785904   9.144823   8.218697   5.872326   9.159337
    43  H    7.443791   5.557084   5.188635   2.976917   5.918773
    44  H   10.069320   8.207246   7.841140   5.332237  10.002199
    45  H    8.845020   6.425455   7.187193   4.808041   9.278674
    46  O    6.920529   3.442640   6.410255   4.952153   7.384350
    47  H    7.351632   4.120569   6.862015   5.343809   8.354832
    48  H    7.176507   3.475920   6.960728   5.713791   7.259411
    49  Mg   6.355695   3.303060   5.130682   3.315735   6.128690
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771574   0.000000
    33  H    2.499614   3.105820   0.000000
    34  H    2.505205   2.561722   1.759477   0.000000
    35  H    4.754628   4.572156   2.814513   3.908711   0.000000
    36  H    4.277466   2.957693   3.862142   2.789370   4.225491
    37  H    6.376025   5.034171   5.411124   4.928198   4.261341
    38  H    8.389681   6.831310   8.464490   8.325245   7.108661
    39  H    9.058176   7.701114   8.982877   9.175356   7.272484
    40  H    9.958396   8.439217  10.120556  10.053832   8.655128
    41  H   11.032482   9.582793  10.629969  10.692308   8.637164
    42  H   10.498448   8.908846  10.201847   9.982655   8.501566
    43  H    7.447813   6.158734   6.809044   7.016982   4.852163
    44  H   11.388530   9.995635  10.440362  10.431272   8.225746
    45  H   10.581289   9.433117   9.143389   9.290728   6.732688
    46  O    8.452366   7.862015   6.392594   6.918971   3.943535
    47  H    9.428227   8.810503   7.355240   7.849306   4.911354
    48  H    8.161014   7.713987   5.951860   6.476222   3.750349
    49  Mg   7.458609   6.631576   5.840387   6.351917   3.248463
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.557734   0.000000
    38  H    6.106109   4.858679   0.000000
    39  H    7.261990   5.881051   1.784180   0.000000
    40  H    7.867676   6.543664   1.766438   1.767307   0.000000
    41  H    8.449042   6.477910   3.094414   2.536560   2.489829
    42  H    7.493073   5.579529   2.537248   3.094536   2.489741
    43  H    5.142477   3.457270   2.672836   2.748495   4.013493
    44  H    8.137249   5.690646   4.762830   4.723510   5.002041
    45  H    7.376469   4.864950   5.980730   5.954478   6.762233
    46  O    6.105543   4.448948   7.621564   7.655822   8.927442
    47  H    6.942100   5.113304   8.106087   8.076704   9.304226
    48  H    5.968297   4.645163   8.266244   8.401795   9.663216
    49  Mg   5.158501   3.372166   5.689611   5.679239   7.016314
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759851   0.000000
    43  H    3.840894   3.787833   0.000000
    44  H    2.859091   2.921748   4.220087   0.000000
    45  H    4.929198   4.959706   4.252551   2.547100   0.000000
    46  O    7.831250   7.797811   5.074919   6.220807   3.903619
    47  H    7.968471   7.997351   5.615599   6.093181   3.616487
    48  H    8.699770   8.570356   5.743838   7.104561   4.789006
    49  Mg   6.198846   6.207936   3.071339   5.199254   3.518148
                   46         47         48         49
    46  O    0.000000
    47  H    0.979469   0.000000
    48  H    0.979916   1.598404   0.000000
    49  Mg   2.060183   2.751765   2.735132   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.415010   -3.011507   -1.704280
      2          6           0        3.812131   -3.490918   -0.351834
      3          6           0        2.465935   -2.883494   -0.076914
      4          6           0        2.036026   -1.931766    0.832164
      5          7           0        1.321677   -3.193660   -0.834109
      6          6           0        0.267768   -2.453735   -0.389233
      7          7           0        0.668005   -1.648740    0.623255
      8          6           0        3.211407    3.874281   -1.991643
      9          6           0        3.155741    3.822643   -0.438079
     10          6           0        1.929345    3.125168    0.080489
     11          6           0        1.741072    1.847035    0.578354
     12          7           0        0.646943    3.706613    0.099698
     13          6           0       -0.253323    2.807267    0.590565
     14          7           0        0.376447    1.641043    0.878427
     15          6           0       -4.036474    0.073151   -3.182405
     16          6           0       -4.863674   -0.219989   -1.913510
     17          6           0       -4.024946   -0.287678   -0.665250
     18          6           0       -2.672604   -0.090919   -0.441883
     19          7           0       -4.549249   -0.599344    0.599275
     20          6           0       -3.549677   -0.586851    1.525020
     21          7           0       -2.376151   -0.282238    0.931213
     22          1           0        5.401696   -3.464123   -1.850810
     23          1           0        4.537114   -1.919680   -1.721814
     24          1           0        3.787568   -3.301699   -2.560286
     25          1           0        4.491888   -3.225456    0.468300
     26          1           0        3.735440   -4.589427   -0.347251
     27          1           0        2.616449   -1.450247    1.606038
     28          1           0        1.285867   -3.874467   -1.586474
     29          1           0       -0.732382   -2.520789   -0.792327
     30          1           0        3.207493    2.864385   -2.423033
     31          1           0        4.131114    4.376414   -2.311559
     32          1           0        2.363364    4.432500   -2.413490
     33          1           0        4.040379    3.293764   -0.060403
     34          1           0        3.207672    4.843422   -0.030066
     35          1           0        2.484560    1.068493    0.680599
     36          1           0        0.428995    4.656828   -0.187317
     37          1           0       -1.305665    3.015521    0.728688
     38          1           0       -3.525078    1.041470   -3.116320
     39          1           0       -3.289947   -0.709284   -3.367067
     40          1           0       -4.696763    0.110239   -4.054545
     41          1           0       -5.401338   -1.171009   -2.039297
     42          1           0       -5.633564    0.555719   -1.791193
     43          1           0       -1.917016    0.185339   -1.160500
     44          1           0       -5.524741   -0.802683    0.793283
     45          1           0       -3.702092   -0.795677    2.572501
     46          8           0        0.038912   -0.188199    3.507435
     47          1           0       -0.478212   -0.642701    4.204119
     48          1           0        0.748614    0.343110    3.924891
     49         12           0       -0.415737   -0.144684    1.498516
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2080647      0.1562372      0.1198459
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1774.8681422378 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12346 LenP2D=   47755.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.63D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000520    0.000029   -0.000113 Ang=  -0.06 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.397162319     A.U. after    9 cycles
            NFock=  9  Conv=0.60D-08     -V/T= 2.0063
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12346 LenP2D=   47755.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001109803   -0.000335294    0.000452523
      3        6           0.001825206   -0.001485941    0.000891257
      4        6           0.000693480    0.002220483    0.001248729
      5        7          -0.001815977   -0.000815388   -0.000897794
      6        6          -0.001251395    0.002921444   -0.001664601
      7        7           0.001787009   -0.003998077    0.000827989
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000275773    0.000695218    0.000603519
     10        6           0.001593602    0.001511486   -0.001642246
     11        6           0.001203018   -0.001063325    0.003738314
     12        7          -0.002761960    0.000036387   -0.000737605
     13        6          -0.001650675   -0.004138892    0.000810032
     14        7           0.001474011    0.004830404   -0.002281932
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000136398    0.000014189   -0.000280702
     17        6          -0.000127157   -0.000184626    0.000003948
     18        6          -0.000029531   -0.000015840   -0.000465363
     19        7           0.000885571    0.000100084    0.000140049
     20        6          -0.001643718   -0.000295615   -0.000378152
     21        7           0.002086921    0.000466655    0.000724394
     22        1           0.000275263    0.000023182    0.000061182
     23        1           0.000316758   -0.001631176   -0.000159401
     24        1          -0.001283942    0.000386514   -0.001156779
     25        1           0.001408052   -0.000173573    0.000894957
     26        1          -0.000243139    0.001637123    0.000254956
     27        1           0.000932084   -0.000776238    0.000702022
     28        1          -0.000435640    0.000350501   -0.000696268
     29        1          -0.001357456    0.000480876   -0.000071202
     30        1           0.000001944    0.001122901   -0.000683897
     31        1           0.000329841   -0.000079509   -0.000038027
     32        1          -0.001180298   -0.000732327   -0.000261880
     33        1           0.001296385    0.000564419    0.000089722
     34        1           0.000148768   -0.001069245    0.000784603
     35        1           0.001637647    0.001323978   -0.000963485
     36        1          -0.000821368   -0.001239258   -0.000135885
     37        1          -0.001736585   -0.000565582    0.001253059
     38        1          -0.000046587   -0.000024463   -0.000068758
     39        1          -0.000056693    0.000008246   -0.000053320
     40        1          -0.000032086   -0.000010594   -0.000068039
     41        1          -0.000021506    0.000030023    0.000038674
     42        1          -0.000036338    0.000020577    0.000049910
     43        1          -0.000027009   -0.000234388   -0.000087910
     44        1          -0.000074654    0.000088939    0.000020958
     45        1           0.000009005   -0.000045555    0.000063810
     46        8           0.004810489    0.001868204   -0.000901836
     47        1          -0.001925429   -0.001257046    0.001760715
     48        1           0.001442718   -0.000071294    0.002044241
     49       12          -0.005187913   -0.000738686   -0.003802502
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005187913 RMS     0.001346901

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005099063 RMS     0.000801203
 Search for a local minimum.
 Step number   6 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    5    6
 DE= -2.91D-04 DEPred=-2.83D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 5.20D-02 DXNew= 3.4847D+00 1.5600D-01
 Trust test= 1.03D+00 RLast= 5.20D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00313   0.00718
     Eigenvalues ---    0.00755   0.00835   0.00952   0.01146   0.01374
     Eigenvalues ---    0.01415   0.01428   0.01582   0.01668   0.01744
     Eigenvalues ---    0.01841   0.01860   0.01869   0.01913   0.01933
     Eigenvalues ---    0.02001   0.02082   0.02124   0.02163   0.02269
     Eigenvalues ---    0.02277   0.02290   0.02689   0.02891   0.03326
     Eigenvalues ---    0.03917   0.04044   0.04224   0.04781   0.05204
     Eigenvalues ---    0.05293   0.05312   0.05331   0.05358   0.05376
     Eigenvalues ---    0.05555   0.05565   0.05572   0.05914   0.07444
     Eigenvalues ---    0.09406   0.09460   0.09470   0.09627   0.10221
     Eigenvalues ---    0.12162   0.12346   0.12835   0.12864   0.12935
     Eigenvalues ---    0.13407   0.14463   0.15943   0.15985   0.15994
     Eigenvalues ---    0.15996   0.15998   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16004   0.16019   0.16045
     Eigenvalues ---    0.16412   0.17357   0.19198   0.20539   0.22038
     Eigenvalues ---    0.22667   0.22746   0.22793   0.23068   0.23225
     Eigenvalues ---    0.23568   0.23833   0.24815   0.24856   0.24968
     Eigenvalues ---    0.25104   0.27296   0.27413   0.28013   0.31821
     Eigenvalues ---    0.31988   0.32166   0.32841   0.33709   0.33716
     Eigenvalues ---    0.33770   0.33808   0.33887   0.34021   0.34023
     Eigenvalues ---    0.34036   0.34089   0.34108   0.34154   0.34229
     Eigenvalues ---    0.34238   0.34365   0.35616   0.35892   0.36195
     Eigenvalues ---    0.36241   0.36334   0.36358   0.39299   0.39426
     Eigenvalues ---    0.40225   0.42648   0.42821   0.43059   0.45057
     Eigenvalues ---    0.45358   0.45421   0.45491   0.45555   0.45578
     Eigenvalues ---    0.49250   0.49459   0.49652   0.49958   0.53169
     Eigenvalues ---    0.54131   0.54380   0.551501000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.17799169D-03 EMin= 2.29857738D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.07755662 RMS(Int)=  0.00179383
 Iteration  2 RMS(Cart)=  0.00286045 RMS(Int)=  0.00012066
 Iteration  3 RMS(Cart)=  0.00000676 RMS(Int)=  0.00012065
 Iteration  4 RMS(Cart)=  0.00000215 RMS(Int)=  0.00012065
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012065
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00063   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00427  -0.00039   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00018   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00039   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95294   0.00025   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00018   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00015   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00027   0.00000   0.00000   0.00000   4.60240
    R1        2.94119  -0.00161  -0.00344  -0.00257  -0.00591   2.93528
    R2        2.06999  -0.00022  -0.00049  -0.00020  -0.00066   2.06933
    R3        2.07638  -0.00165  -0.00258  -0.00202  -0.00475   2.07163
    R4        2.07925  -0.00177  -0.00318  -0.00182  -0.00493   2.07432
    R5        2.83886  -0.00004  -0.00029   0.00004  -0.00028   2.83858
    R6        2.07454  -0.00166  -0.00299  -0.00155  -0.00453   2.07001
    R7        2.08095  -0.00164  -0.00283  -0.00197  -0.00480   2.07615
    R8        2.61646  -0.00007   0.00009  -0.00008  -0.00012   2.61633
    R9        2.65832  -0.00285  -0.00364  -0.00158  -0.00515   2.65317
   R10        2.66929  -0.00117  -0.00082  -0.00298  -0.00389   2.66540
   R11        2.04198  -0.00138  -0.00217  -0.00103  -0.00320   2.03878
   R12        2.57456   0.00059  -0.00016   0.00117   0.00109   2.57565
   R13        1.91864  -0.00083  -0.00102  -0.00074  -0.00175   1.91688
   R14        2.55870  -0.00355  -0.00348  -0.00198  -0.00548   2.55322
   R15        2.04168  -0.00138  -0.00233  -0.00117  -0.00351   2.03817
   R16        3.87406   0.00070   0.00304   0.00178   0.00473   3.87879
   R17        2.93931  -0.00110  -0.00227  -0.00196  -0.00426   2.93505
   R18        2.07526  -0.00130  -0.00206  -0.00143  -0.00367   2.07159
   R19        2.07039  -0.00030  -0.00058  -0.00036  -0.00085   2.06954
   R20        2.07762  -0.00141  -0.00265  -0.00146  -0.00402   2.07360
   R21        2.84052  -0.00016  -0.00029   0.00033  -0.00007   2.84046
   R22        2.07435  -0.00141  -0.00255  -0.00131  -0.00386   2.07049
   R23        2.07969  -0.00130  -0.00231  -0.00142  -0.00373   2.07596
   R24        2.61639  -0.00042  -0.00010  -0.00046  -0.00075   2.61564
   R25        2.66109  -0.00399  -0.00504  -0.00295  -0.00788   2.65321
   R26        2.66892  -0.00062  -0.00058  -0.00074  -0.00148   2.66744
   R27        2.04349  -0.00218  -0.00327  -0.00283  -0.00610   2.03739
   R28        2.57742  -0.00001  -0.00071   0.00031  -0.00032   2.57710
   R29        1.92046  -0.00143  -0.00179  -0.00126  -0.00305   1.91741
   R30        2.56304  -0.00510  -0.00508  -0.00335  -0.00849   2.55455
   R31        2.04394  -0.00213  -0.00348  -0.00213  -0.00561   2.03833
   R32        3.87320   0.00111   0.00415   0.00707   0.01105   3.88424
   R33        2.91550   0.00021   0.00017   0.00021   0.00038   2.91589
   R34        2.07314   0.00000   0.00002  -0.00004  -0.00005   2.07308
   R35        2.07320   0.00001   0.00002  -0.00005   0.00002   2.07322
   R36        2.06835  -0.00007  -0.00007  -0.00013  -0.00022   2.06814
   R37        2.84477  -0.00023  -0.00022  -0.00012  -0.00034   2.84444
   R38        2.07814  -0.00003  -0.00006  -0.00002  -0.00008   2.07806
   R39        2.07820  -0.00003  -0.00005   0.00002  -0.00003   2.07817
   R40        2.61673  -0.00033  -0.00017  -0.00004  -0.00020   2.61653
   R41        2.65307   0.00013  -0.00021   0.00083   0.00063   2.65369
   R42        2.67907  -0.00092  -0.00095  -0.00095  -0.00188   2.67718
   R43        2.03849  -0.00013  -0.00024  -0.00010  -0.00034   2.03815
   R44        2.57468   0.00084   0.00070   0.00089   0.00159   2.57627
   R45        1.91839  -0.00010  -0.00008  -0.00024  -0.00032   1.91808
   R46        2.55117  -0.00057  -0.00046  -0.00092  -0.00138   2.54979
   R47        2.03885  -0.00005  -0.00004  -0.00017  -0.00022   2.03864
   R48        3.86539   0.00083   0.00442   0.00337   0.00780   3.87319
   R49        1.85093  -0.00140  -0.00118  -0.00216  -0.00334   1.84759
   R50        1.85177  -0.00176  -0.00465  -0.00037  -0.00502   1.84675
   R51        3.89318  -0.00453  -0.01315  -0.01167  -0.02482   3.86836
    A1        1.91546   0.00022   0.00115   0.00047   0.00158   1.91704
    A2        1.94227  -0.00030  -0.00119  -0.00065  -0.00179   1.94048
    A3        1.95401  -0.00006  -0.00044  -0.00003  -0.00054   1.95347
    A4        1.88426   0.00013   0.00078   0.00090   0.00177   1.88603
    A5        1.87613  -0.00009  -0.00011  -0.00045  -0.00063   1.87550
    A6        1.88918   0.00011  -0.00013  -0.00020  -0.00028   1.88890
    A7        1.96231   0.00045   0.00083   0.00181   0.00252   1.96483
    A8        1.91223  -0.00005  -0.00039  -0.00111  -0.00156   1.91067
    A9        1.91545  -0.00037  -0.00118   0.00033  -0.00072   1.91473
   A10        1.89693  -0.00035  -0.00123  -0.00333  -0.00453   1.89240
   A11        1.91791   0.00016   0.00138   0.00154   0.00295   1.92085
   A12        1.85588   0.00015   0.00057   0.00065   0.00121   1.85709
   A13        2.31357  -0.00023  -0.00027  -0.00380  -0.00427   2.30931
   A14        2.14273   0.00091   0.00057   0.00412   0.00488   2.14761
   A15        1.82596  -0.00068  -0.00048  -0.00041  -0.00092   1.82504
   A16        1.91914   0.00066   0.00108   0.00072   0.00178   1.92092
   A17        2.22654  -0.00037  -0.00097   0.00001  -0.00101   2.22553
   A18        2.13750  -0.00029  -0.00012  -0.00075  -0.00092   2.13658
   A19        1.91105  -0.00013  -0.00046  -0.00048  -0.00102   1.91003
   A20        2.18390  -0.00021  -0.00033  -0.00056  -0.00088   2.18302
   A21        2.18814   0.00035   0.00093   0.00105   0.00199   2.19013
   A22        1.91602   0.00076   0.00214  -0.00011   0.00188   1.91790
   A23        2.16587  -0.00024  -0.00103   0.00076  -0.00020   2.16567
   A24        2.20126  -0.00053  -0.00118  -0.00058  -0.00170   2.19957
   A25        1.85225  -0.00060  -0.00166   0.00033  -0.00139   1.85086
   A26        2.20911  -0.00020  -0.00420   0.00712   0.00247   2.21158
   A27        2.21327   0.00075   0.00394  -0.00772  -0.00348   2.20979
   A28        1.94088  -0.00018  -0.00091  -0.00023  -0.00103   1.93985
   A29        1.91443   0.00025   0.00106   0.00079   0.00181   1.91624
   A30        1.95249  -0.00006  -0.00028  -0.00043  -0.00076   1.95173
   A31        1.88574   0.00005   0.00046   0.00057   0.00108   1.88682
   A32        1.88961   0.00004  -0.00014  -0.00081  -0.00090   1.88871
   A33        1.87839  -0.00008  -0.00015   0.00014  -0.00014   1.87825
   A34        1.97054   0.00021   0.00069   0.00315   0.00359   1.97414
   A35        1.90795   0.00001  -0.00038  -0.00077  -0.00120   1.90676
   A36        1.91540  -0.00025  -0.00090  -0.00038  -0.00108   1.91431
   A37        1.89153  -0.00021  -0.00103  -0.00222  -0.00318   1.88835
   A38        1.91876   0.00015   0.00121   0.00003   0.00130   1.92006
   A39        1.85595   0.00008   0.00038  -0.00003   0.00033   1.85628
   A40        2.29609   0.00105   0.00217  -0.00040   0.00149   2.29757
   A41        2.16051  -0.00011  -0.00129   0.00156   0.00055   2.16106
   A42        1.82599  -0.00095  -0.00113  -0.00110  -0.00225   1.82374
   A43        1.92030   0.00059   0.00165   0.00083   0.00231   1.92262
   A44        2.22073   0.00030   0.00030   0.00529   0.00544   2.22617
   A45        2.14031  -0.00085  -0.00094  -0.00530  -0.00641   2.13390
   A46        1.91107   0.00025   0.00004   0.00071   0.00060   1.91167
   A47        2.18648  -0.00053  -0.00116  -0.00122  -0.00235   2.18413
   A48        2.18538   0.00029   0.00137   0.00057   0.00196   2.18734
   A49        1.91439   0.00102   0.00273   0.00012   0.00256   1.91695
   A50        2.16664  -0.00045  -0.00105  -0.00119  -0.00213   2.16450
   A51        2.20213  -0.00057  -0.00174   0.00112  -0.00051   2.20162
   A52        1.85265  -0.00087  -0.00227  -0.00048  -0.00286   1.84979
   A53        2.17099  -0.00021  -0.00015  -0.00469  -0.00537   2.16563
   A54        2.25738   0.00105   0.00137   0.00580   0.00770   2.26508
   A55        1.94776  -0.00008  -0.00023  -0.00074  -0.00095   1.94681
   A56        1.94740  -0.00004  -0.00014  -0.00025  -0.00042   1.94698
   A57        1.91595  -0.00001  -0.00001   0.00026   0.00026   1.91621
   A58        1.89910   0.00001   0.00006  -0.00061  -0.00056   1.89855
   A59        1.87476   0.00006   0.00020   0.00060   0.00084   1.87560
   A60        1.87606   0.00005   0.00014   0.00082   0.00094   1.87700
   A61        1.97338  -0.00065  -0.00114  -0.00033  -0.00144   1.97193
   A62        1.90962   0.00019   0.00012   0.00021   0.00037   1.90999
   A63        1.91008   0.00011  -0.00003  -0.00040  -0.00048   1.90960
   A64        1.90536   0.00023   0.00049   0.00037   0.00085   1.90621
   A65        1.90661   0.00022   0.00039  -0.00027   0.00012   1.90672
   A66        1.85505  -0.00006   0.00026   0.00046   0.00072   1.85577
   A67        2.30702  -0.00072  -0.00132   0.00121  -0.00010   2.30691
   A68        2.15168   0.00066   0.00122  -0.00150  -0.00029   2.15139
   A69        1.82448   0.00006   0.00010   0.00030   0.00040   1.82488
   A70        1.91907   0.00012   0.00011  -0.00057  -0.00046   1.91861
   A71        2.23065   0.00002  -0.00008   0.00100   0.00091   2.23156
   A72        2.13330  -0.00014  -0.00006  -0.00037  -0.00043   2.13287
   A73        1.91343  -0.00038  -0.00036  -0.00052  -0.00088   1.91256
   A74        2.18395   0.00019   0.00027  -0.00008   0.00019   2.18414
   A75        2.18580   0.00019   0.00009   0.00060   0.00068   2.18648
   A76        1.91872  -0.00025  -0.00013  -0.00053  -0.00067   1.91805
   A77        2.15826   0.00011  -0.00013   0.00050   0.00037   2.15863
   A78        2.20620   0.00014   0.00027   0.00003   0.00030   2.20651
   A79        1.84906   0.00045   0.00030   0.00132   0.00161   1.85068
   A80        2.04874   0.00020   0.00101   0.00542   0.00644   2.05518
   A81        2.38372  -0.00065  -0.00137  -0.00647  -0.00785   2.37587
   A82        1.90811   0.00101   0.00243   0.00781   0.01017   1.91828
   A83        2.19799   0.00138   0.00701   0.00020   0.00714   2.20513
   A84        2.16976  -0.00229  -0.00661  -0.00911  -0.01579   2.15397
   A85        1.88149  -0.00029   0.00081  -0.00210  -0.00206   1.87943
   A86        1.91655  -0.00009  -0.00497   0.01627   0.01156   1.92811
   A87        1.85893   0.00107   0.00188   0.01127   0.01325   1.87218
   A88        1.92316   0.00042  -0.00433   0.02466   0.02021   1.94337
   A89        1.80094   0.00026   0.00202  -0.00571  -0.00336   1.79758
   A90        2.07206  -0.00130   0.00490  -0.04342  -0.03859   2.03347
    D1        3.12214  -0.00011  -0.00030  -0.00449  -0.00476   3.11738
    D2        1.01087   0.00008   0.00098  -0.00070   0.00041   1.01128
    D3       -1.02074   0.00014   0.00120  -0.00103   0.00026  -1.02048
    D4        1.03759  -0.00022  -0.00128  -0.00551  -0.00685   1.03074
    D5       -1.07368  -0.00004   0.00001  -0.00172  -0.00169  -1.07537
    D6       -3.10529   0.00002   0.00022  -0.00205  -0.00183  -3.10712
    D7       -1.07920  -0.00011   0.00004  -0.00477  -0.00484  -1.08404
    D8        3.09272   0.00008   0.00132  -0.00097   0.00032   3.09304
    D9        1.06111   0.00014   0.00154  -0.00130   0.00017   1.06128
   D10       -1.90137   0.00009   0.00957   0.00287   0.01262  -1.88875
   D11        1.18666  -0.00002   0.00390   0.00033   0.00437   1.19103
   D12        0.21865   0.00008   0.00876   0.00034   0.00916   0.22781
   D13       -2.97650  -0.00004   0.00310  -0.00219   0.00090  -2.97560
   D14        2.24289   0.00015   0.00951   0.00008   0.00966   2.25255
   D15       -0.95226   0.00004   0.00384  -0.00246   0.00140  -0.95086
   D16        3.07836   0.00019   0.00028   0.00190   0.00206   3.08042
   D17       -0.06742  -0.00027  -0.00657  -0.00624  -0.01278  -0.08020
   D18       -0.01670   0.00025   0.00517   0.00398   0.00905  -0.00765
   D19        3.12071  -0.00021  -0.00167  -0.00417  -0.00580   3.11491
   D20       -3.09900   0.00033   0.01170  -0.00168   0.01012  -3.08889
   D21        0.05728   0.00001   0.00305  -0.00270   0.00041   0.05769
   D22        0.00183   0.00024   0.00738  -0.00375   0.00367   0.00549
   D23       -3.12507  -0.00007  -0.00126  -0.00477  -0.00604  -3.13111
   D24        0.02548  -0.00064  -0.01576  -0.00279  -0.01842   0.00706
   D25       -2.98293  -0.00033  -0.00083  -0.00002  -0.00065  -2.98357
   D26       -3.11218  -0.00021  -0.00933   0.00486  -0.00447  -3.11665
   D27        0.16259   0.00010   0.00560   0.00763   0.01331   0.17590
   D28        0.01433  -0.00065  -0.01776   0.00215  -0.01561  -0.00128
   D29       -3.11874  -0.00027  -0.00638  -0.00703  -0.01350  -3.13224
   D30        3.14119  -0.00034  -0.00911   0.00316  -0.00589   3.13530
   D31        0.00811   0.00003   0.00227  -0.00603  -0.00378   0.00434
   D32       -0.02401   0.00079   0.02029   0.00036   0.02056  -0.00345
   D33        2.98399   0.00038   0.00455  -0.00093   0.00340   2.98739
   D34        3.10884   0.00041   0.00863   0.00978   0.01842   3.12726
   D35       -0.16634   0.00000  -0.00712   0.00849   0.00125  -0.16509
   D36        1.11414  -0.00039   0.00809  -0.11007  -0.10196   1.01218
   D37       -3.07357  -0.00010   0.00044  -0.07205  -0.07175   3.13786
   D38       -0.80895  -0.00104   0.00459  -0.10775  -0.10322  -0.91217
   D39       -1.86744   0.00011   0.02659  -0.10768  -0.08094  -1.94837
   D40        0.22804   0.00039   0.01895  -0.06965  -0.05072   0.17731
   D41        2.49265  -0.00055   0.02309  -0.10536  -0.08220   2.41046
   D42       -1.03983   0.00017   0.00164   0.00185   0.00354  -1.03629
   D43        1.06704   0.00005   0.00052   0.00057   0.00103   1.06807
   D44        3.09625   0.00002   0.00025  -0.00012   0.00012   3.09637
   D45       -3.12468   0.00006   0.00095   0.00077   0.00167  -3.12301
   D46       -1.01781  -0.00005  -0.00017  -0.00051  -0.00084  -1.01865
   D47        1.01140  -0.00009  -0.00044  -0.00120  -0.00175   1.00966
   D48        1.07547   0.00004   0.00061   0.00035   0.00113   1.07660
   D49       -3.10084  -0.00007  -0.00050  -0.00094  -0.00138  -3.10223
   D50       -1.07163  -0.00011  -0.00077  -0.00163  -0.00229  -1.07392
   D51        1.77015  -0.00016  -0.00849  -0.01511  -0.02382   1.74633
   D52       -1.32818   0.00007   0.00098  -0.01751  -0.01671  -1.34489
   D53       -0.34606  -0.00017  -0.00774  -0.01462  -0.02241  -0.36847
   D54        2.83880   0.00006   0.00173  -0.01703  -0.01530   2.82350
   D55       -2.36780  -0.00023  -0.00828  -0.01335  -0.02171  -2.38952
   D56        0.81705   0.00000   0.00119  -0.01576  -0.01461   0.80245
   D57       -3.09061  -0.00017  -0.00383  -0.00629  -0.01001  -3.10062
   D58       -0.01335   0.00054   0.01270   0.00789   0.02070   0.00735
   D59        0.01383  -0.00036  -0.01198  -0.00418  -0.01607  -0.00224
   D60        3.09109   0.00035   0.00454   0.01000   0.01464   3.10572
   D61        3.11006  -0.00047  -0.01290   0.00467  -0.00826   3.10180
   D62       -0.05450   0.00003  -0.00227   0.00750   0.00522  -0.04928
   D63        0.00192  -0.00033  -0.00564   0.00281  -0.00284  -0.00092
   D64        3.12055   0.00017   0.00499   0.00564   0.01064   3.13119
   D65       -0.02448   0.00090   0.02515   0.00403   0.02905   0.00457
   D66        3.05219   0.00050   0.00826   0.01382   0.02195   3.07415
   D67       -3.10525   0.00018   0.00948  -0.00982  -0.00024  -3.10549
   D68       -0.02858  -0.00022  -0.00741  -0.00003  -0.00733  -0.03592
   D69       -0.01758   0.00089   0.02185  -0.00040   0.02147   0.00389
   D70        3.11656   0.00039   0.00729   0.00631   0.01374   3.13030
   D71       -3.13623   0.00041   0.01128  -0.00319   0.00803  -3.12820
   D72       -0.00209  -0.00009  -0.00328   0.00352   0.00030  -0.00178
   D73        0.02538  -0.00110  -0.02842  -0.00219  -0.03048  -0.00510
   D74       -3.04693  -0.00060  -0.01033  -0.01209  -0.02213  -3.06907
   D75       -3.10858  -0.00059  -0.01350  -0.00906  -0.02254  -3.13111
   D76        0.10229  -0.00009   0.00460  -0.01896  -0.01419   0.08810
   D77       -0.55650   0.00038  -0.00684   0.12600   0.11928  -0.43722
   D78       -2.64780   0.00042   0.00122   0.09321   0.09440  -2.55340
   D79        1.40600   0.00158  -0.00352   0.13526   0.13182   1.53781
   D80        2.50443  -0.00021  -0.02795   0.13778   0.10981   2.61424
   D81        0.41313  -0.00017  -0.01989   0.10498   0.08493   0.49806
   D82       -1.81626   0.00099  -0.02464   0.14704   0.12235  -1.69391
   D83       -1.06537   0.00005   0.00087  -0.00105  -0.00014  -1.06550
   D84        3.09021   0.00007   0.00094  -0.00146  -0.00051   3.08970
   D85        1.06416  -0.00003   0.00057  -0.00190  -0.00131   1.06284
   D86        1.06343  -0.00002   0.00068  -0.00254  -0.00183   1.06160
   D87       -1.06418   0.00000   0.00075  -0.00295  -0.00220  -1.06638
   D88       -3.09023  -0.00009   0.00038  -0.00339  -0.00301  -3.09324
   D89        3.14132   0.00002   0.00077  -0.00150  -0.00075   3.14057
   D90        1.01372   0.00004   0.00083  -0.00191  -0.00112   1.01259
   D91       -1.01234  -0.00005   0.00046  -0.00236  -0.00193  -1.01427
   D92        0.04622  -0.00003  -0.00074   0.00254   0.00175   0.04797
   D93       -3.09174  -0.00009  -0.00200  -0.00014  -0.00220  -3.09394
   D94        2.17621  -0.00007  -0.00100   0.00286   0.00185   2.17807
   D95       -0.96175  -0.00013  -0.00226   0.00019  -0.00210  -0.96384
   D96       -2.08525   0.00011  -0.00020   0.00346   0.00326  -2.08199
   D97        1.05998   0.00005  -0.00146   0.00079  -0.00069   1.05929
   D98       -3.13570  -0.00016  -0.00305  -0.00188  -0.00498  -3.14069
   D99        0.02523  -0.00009  -0.00133  -0.00501  -0.00634   0.01889
   D100       0.00275  -0.00011  -0.00196   0.00042  -0.00157   0.00118
   D101      -3.11950  -0.00004  -0.00024  -0.00270  -0.00292  -3.12243
   D102       3.13849   0.00004   0.00035   0.00134   0.00173   3.14022
   D103      -0.00332   0.00003   0.00050   0.00083   0.00135  -0.00197
   D104      -0.00032   0.00000  -0.00061  -0.00071  -0.00129  -0.00161
   D105       3.14106  -0.00001  -0.00045  -0.00122  -0.00168   3.13938
   D106      -0.00418   0.00018   0.00382   0.00001   0.00385  -0.00033
   D107       3.08570   0.00016   0.00275   0.00393   0.00676   3.09246
   D108       3.11935   0.00012   0.00221   0.00294   0.00513   3.12448
   D109      -0.07396   0.00010   0.00114   0.00686   0.00804  -0.06592
   D110      -0.00234   0.00012   0.00309   0.00076   0.00383   0.00149
   D111       3.14126  -0.00001  -0.00026   0.00046   0.00018   3.14144
   D112       3.13947   0.00013   0.00294   0.00127   0.00422  -3.13950
   D113      -0.00012   0.00000  -0.00041   0.00097   0.00056   0.00045
   D114       0.00392  -0.00019  -0.00416  -0.00046  -0.00463  -0.00071
   D115      -3.07084  -0.00021  -0.00292  -0.00618  -0.00913  -3.07997
   D116      -3.13975  -0.00004  -0.00070  -0.00016  -0.00085  -3.14060
   D117       0.06867  -0.00007   0.00055  -0.00587  -0.00535   0.06333
   D118      -1.12548   0.00008   0.00429  -0.02203  -0.01769  -1.14317
   D119       0.94446  -0.00008  -0.00044   0.00046  -0.00013   0.94434
   D120       3.01435  -0.00031   0.00224  -0.01804  -0.01592   2.99843
   D121       1.94374   0.00011   0.00290  -0.01601  -0.01302   1.93072
   D122      -2.26951  -0.00004  -0.00183   0.00648   0.00455  -2.26496
   D123      -0.19962  -0.00028   0.00086  -0.01203  -0.01125  -0.21087
   D124      -1.66830   0.00134   0.01369   0.04185   0.05524  -1.61306
   D125       2.63591   0.00114   0.01122   0.04229   0.05389   2.68980
   D126       0.50349   0.00120   0.01218   0.04178   0.05389   0.55738
   D127       1.61704   0.00021  -0.01284   0.05199   0.03885   1.65588
   D128      -0.36194   0.00001  -0.01531   0.05243   0.03749  -0.32445
   D129      -2.49436   0.00006  -0.01435   0.05192   0.03750  -2.45687
         Item               Value     Threshold  Converged?
 Maximum Force            0.005100     0.000450     NO 
 RMS     Force            0.000812     0.000300     NO 
 Maximum Displacement     0.324760     0.001800     NO 
 RMS     Displacement     0.077424     0.001200     NO 
 Predicted change in Energy=-8.545007D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648145    3.075851
      2          6           0       -3.170125   -3.168962    1.628232
      3          6           0       -1.903653   -2.649383    1.009820
      4          6           0       -1.667160   -1.721440    0.009900
      5          7           0       -0.625290   -3.026329    1.451301
      6          6           0        0.318502   -2.342529    0.744637
      7          7           0       -0.279512   -1.526481   -0.150871
      8          6           0       -2.046019    4.208514    2.700644
      9          6           0       -2.408780    4.008335    1.203766
     10          6           0       -1.345463    3.278749    0.431507
     11          6           0       -1.239940    1.956582    0.035805
     12          7           0       -0.151086    3.872929   -0.006311
     13          6           0        0.621076    2.938115   -0.630555
     14          7           0       -0.013756    1.744644   -0.630546
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.741241   -0.102672    1.031923
     17          6           0        4.639155   -0.218714    0.013295
     18          6           0        3.274099   -0.000473    0.091604
     19          7           0        4.858363   -0.609485   -1.317581
     20          6           0        3.673146   -0.622264   -1.991152
     21          7           0        2.671627   -0.254260   -1.165245
     22          1           0       -4.329120   -3.033163    3.473371
     23          1           0       -3.426148   -1.552968    3.100643
     24          1           0       -2.584309   -2.976474    3.752061
     25          1           0       -4.013544   -2.860870    1.000836
     26          1           0       -3.167165   -4.267607    1.626438
     27          1           0       -2.397310   -1.209582   -0.597438
     28          1           0       -0.437269   -3.706151    2.180300
     29          1           0        1.381402   -2.457847    0.886842
     30          1           0       -1.885293    3.246298    3.200689
     31          1           0       -2.862874    4.726664    3.214093
     32          1           0       -1.139419    4.814418    2.823205
     33          1           0       -3.339081    3.434106    1.131218
     34          1           0       -2.609646    4.982877    0.738216
     35          1           0       -1.943973    1.159498    0.212955
     36          1           0        0.094244    4.849859    0.115892
     37          1           0        1.585761    3.145568   -1.066220
     38          1           0        4.724109    1.254686    2.428562
     39          1           0        4.531859   -0.472990    2.828756
     40          1           0        6.067569    0.348346    3.132463
     41          1           0        6.283748   -1.057516    1.088616
     42          1           0        6.470453    0.647583    0.693181
     43          1           0        2.704442    0.329390    0.945970
     44          1           0        5.761584   -0.845488   -1.715981
     45          1           0        3.579414   -0.889889   -3.032017
     46          8           0       -0.173632   -0.206738   -3.174939
     47          1           0        0.173401   -0.732375   -3.922718
     48          1           0       -0.919052    0.348780   -3.476251
     49         12           0        0.632963   -0.088993   -1.297189
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553281   0.000000
     3  C    2.541758   1.502114   0.000000
     4  C    3.634158   2.640686   1.384503   0.000000
     5  N    3.223945   2.554962   1.403996   2.205871   0.000000
     6  C    4.386118   3.692457   2.258861   2.206455   1.362974
     7  N    4.616169   3.770754   2.290403   1.410468   2.221725
     8  C    6.996093   7.539285   7.064695   6.522882   7.478120
     9  C    6.983187   7.230035   6.679669   5.899630   7.261446
    10  C    6.802729   6.806946   5.982372   5.028233   6.427491
    11  C    5.919737   5.703738   4.754381   3.702841   5.216400
    12  N    7.904253   7.834191   6.829683   5.796180   7.067479
    13  C    7.809357   7.534700   6.347064   5.230454   6.439110
    14  N    6.662878   6.261650   5.056678   3.893283   5.241206
    15  C    9.117431   9.113115   7.839112   7.577029   6.792793
    16  C    9.691797   9.442995   8.057954   7.651754   7.018288
    17  C    8.925008   8.502754   7.050500   6.482885   6.137177
    18  C    7.762022   7.343607   5.888036   5.233014   5.119552
    19  N    9.560251   8.926665   7.436588   6.751377   6.601386
    20  C    8.921042   8.149599   6.649491   5.807862   6.008874
    21  N    7.771149   7.101061   5.603634   4.728494   5.039876
    22  H    1.095041   2.183174   3.478399   4.560952   4.219854
    23  H    1.096260   2.201131   2.809209   3.560213   3.568742
    24  H    1.097680   2.211534   2.844322   4.052166   3.022207
    25  H    2.178761   1.095400   2.120482   2.790300   3.422069
    26  H    2.184162   1.098651   2.143672   3.368409   2.834179
    27  H    4.066508   3.064313   2.213595   1.078878   3.261588
    28  H    3.256662   2.839340   2.153384   3.187843   1.014371
    29  H    5.247764   4.666019   3.292931   3.256539   2.160694
    30  H    6.083322   6.728965   6.289619   5.908226   6.632783
    31  H    7.394506   8.059173   7.757900   7.298948   8.259729
    32  H    7.796973   8.323826   7.718857   7.135169   7.976451
    33  H    6.385719   6.623901   6.251722   5.534648   7.014580
    34  H    8.018540   8.219412   7.669654   6.809302   8.282121
    35  H    4.976806   4.716144   3.891554   2.901320   4.559997
    36  H    8.779583   8.788900   7.812128   6.804098   8.020934
    37  H    8.684727   8.351755   7.075834   5.952083   7.022747
    38  H    9.021969   9.084499   7.821881   7.453561   6.920853
    39  H    8.213192   8.248035   7.032854   6.923324   5.917188
    40  H    9.915559   9.998458   8.776809   8.594210   7.681738
    41  H    9.997431   9.701809   8.341090   8.051171   7.193231
    42  H   10.660832  10.410623   9.005326   8.502934   8.026329
    43  H    7.104491   6.871279   5.487414   4.918641   4.754295
    44  H   10.481259   9.816196   8.333060   7.676730   7.455193
    45  H    9.428127   8.512835   7.035360   6.121378   6.507231
    46  O    7.439130   6.389381   5.145065   3.829901   5.436560
    47  H    8.081258   6.923089   5.684981   4.453245   5.897475
    48  H    7.615025   6.595269   5.484820   4.122950   5.979835
    49  Mg   6.466098   5.701559   4.279289   3.108686   4.214895
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351107   0.000000
     8  C    7.234161   6.643933   0.000000
     9  C    6.926929   6.083010   1.553161   0.000000
    10  C    5.870741   4.956375   2.550339   1.503105   0.000000
    11  C    4.627477   3.617872   3.580828   2.634390   1.384139
    12  N    6.278245   5.402871   3.321294   2.565113   1.404019
    13  C    5.465154   4.579713   4.452437   3.700018   2.260814
    14  N    4.325103   3.316772   4.614930   3.771623   2.292352
    15  C    5.815812   6.345728   8.270325   8.586048   7.496887
    16  C    5.874146   6.298865   9.056069   9.129773   7.875017
    17  C    4.869651   5.092199   8.456580   8.304129   6.944264
    18  C    3.827171   3.875003   7.268171   7.042908   5.675314
    19  N    5.278876   5.347884   9.328973   8.971779   7.527624
    20  C    4.658057   4.452836   8.835056   8.284912   6.802471
    21  N    3.680452   3.369975   7.557621   7.042192   5.582901
    22  H    5.433539   5.639552   7.632270   7.643396   7.615470
    23  H    4.494059   4.524860   5.937965   5.963327   5.899070
    24  H    4.227623   4.758933   7.281435   7.437216   7.189481
    25  H    4.370461   4.129166   7.532376   7.057083   6.718460
    26  H    4.078403   4.360176   8.617164   8.321359   7.854549
    27  H    3.234249   2.187444   6.352678   5.520066   4.723370
    28  H    2.119382   3.195341   8.093253   8.022080   7.257542
    29  H    1.078553   2.168623   7.712163   7.501828   6.368018
    30  H    6.490292   6.049041   1.096238   2.200554   2.821496
    31  H    8.135900   7.556360   1.095154   2.182570   3.484507
    32  H    7.593937   7.056314   1.097300   2.209894   2.849729
    33  H    6.848129   5.967591   2.175963   1.095656   2.118548
    34  H    7.888959   6.970777   2.183675   1.098552   2.143894
    35  H    4.203055   3.180767   3.936434   3.051823   2.212963
    36  H    7.223300   6.392853   3.416576   2.856005   2.154242
    37  H    5.916449   5.113234   5.339377   4.674780   3.294389
    38  H    5.931690   6.278901   7.391466   7.743437   6.702594
    39  H    5.058766   5.756502   8.074737   8.419937   7.373281
    40  H    6.781910   7.387875   8.995426   9.432067   8.416381
    41  H    6.111771   6.695719   9.985727  10.061618   8.799992
    42  H    6.840317   7.141500   9.446716   9.507688   8.251064
    43  H    3.587813   3.681209   6.379135   6.304454   5.036380
    44  H    6.158159   6.277593  10.296028   9.941799   8.493006
    45  H    5.196809   4.857732   9.513286   8.820030   7.323111
    46  O    4.490755   3.301200   7.584376   6.475785   5.150559
    47  H    4.939419   3.881052   8.556117   7.444651   6.111901
    48  H    5.156605   3.870887   7.370321   6.124883   4.902766
    49  Mg   3.057183   2.052566   6.451991   5.682876   4.271329
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204487   0.000000
    13  C    2.206994   1.363742   0.000000
    14  N    1.411548   2.222189   1.351808   0.000000
    15  C    7.098393   6.913352   6.138368   6.245678   0.000000
    16  C    7.346405   7.183513   6.182743   6.268682   1.543021
    17  C    6.268666   6.299868   5.150249   5.091060   2.541722
    18  C    4.920338   5.171530   4.024344   3.791692   3.063406
    19  N    6.753196   6.848799   5.568848   5.454492   3.874462
    20  C    5.907403   6.226645   4.882894   4.587673   4.777194
    21  N    4.650882   5.132692   3.831698   3.390104   4.447258
    22  H    6.801283   8.789668   8.775124   7.634916  10.166764
    23  H    5.146812   7.058296   7.104342   6.036591   8.869648
    24  H    6.320833   8.182925   8.028959   6.935701   8.564191
    25  H    5.641986   7.827961   7.600616   6.314306   9.864113
    26  H    6.707074   8.833511   8.447912   7.154378   9.580524
    27  H    3.430029   5.588101   5.129829   3.796034   8.339076
    28  H    6.108165   7.893390   7.291589   6.147470   6.930389
    29  H    5.204122   6.574569   5.656588   4.680797   4.967610
    30  H    3.477979   3.699322   4.588604   4.520617   7.743794
    31  H    4.517609   4.295773   5.487999   5.638366   9.264065
    32  H    3.993361   3.141554   4.306775   4.755946   7.825713
    33  H    2.790950   3.413187   4.362648   4.125031   9.220815
    34  H    3.395281   2.798360   4.061053   4.370161   9.295644
    35  H    1.078141   3.259636   3.233336   2.186236   7.558517
    36  H    3.187086   1.014650   2.118844   3.195496   7.253242
    37  H    3.257720   2.160810   1.078638   2.170451   5.807911
    38  H    6.464351   6.045770   5.387672   5.660881   1.097029
    39  H    6.856899   6.989606   6.236721   6.127584   1.097100
    40  H    8.097865   7.806809   7.108551   7.286454   1.094410
    41  H    8.173071   8.180174   7.140482   7.103956   2.172396
    42  H    7.848298   7.398441   6.419815   6.708261   2.172150
    43  H    4.362833   4.649468   3.692058   3.446295   2.929582
    44  H    7.742202   7.755392   6.474460   6.421955   4.334344
    45  H    6.382798   6.764316   5.401148   5.061492   5.828753
    46  O    4.015700   5.165694   4.122566   3.210512   7.802300
    47  H    4.989782   6.054119   4.950883   4.124202   8.184472
    48  H    3.875891   5.004986   4.144229   3.296367   8.527750
    49  Mg   3.077178   4.240039   3.099666   2.055453   5.930448
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505212   0.000000
    18  C    2.642240   1.384608   0.000000
    19  N    2.560567   1.404274   2.206035   0.000000
    20  C    3.699456   2.261379   2.209918   1.363305   0.000000
    21  N    3.777970   2.293771   1.416704   2.220631   1.349292
    22  H   10.768501  10.016147   8.856777  10.641301   9.985475
    23  H    9.509152   8.738481   7.507187   9.436312   8.785929
    24  H    9.218063   8.588483   7.521734   9.311138   8.813770
    25  H   10.137280   9.100847   7.881517   9.442167   8.546844
    26  H    9.851895   8.940604   7.877438   9.298290   8.553674
    27  H    8.373534   7.132086   5.839658   7.315976   6.256022
    28  H    7.244157   6.529028   5.645259   7.061744   6.618677
    29  H    4.957428   4.048426   3.202092   4.512780   4.111485
    30  H    8.607158   8.045757   6.843044   8.986585   8.533301
    31  H   10.105205   9.538465   8.352138  10.422479   9.920946
    32  H    8.644649   8.162103   7.079828   9.085055   8.711850
    33  H    9.745302   8.845626   7.524047   9.462840   8.681858
    34  H    9.781942   8.951378   7.737592   9.553636   8.851018
    35  H    7.831111   6.728811   5.346825   7.193303   6.291644
    36  H    7.566720   6.808610   5.799809   7.386211   6.869666
    37  H    5.676379   4.669792   3.753481   4.987337   4.405591
    38  H    2.197175   2.830484   3.023131   4.186496   4.915418
    39  H    2.197350   2.828955   3.049136   4.161411   4.898080
    40  H    2.173057   3.477231   4.143908   4.709832   5.738186
    41  H    1.099662   2.136491   3.342060   2.832356   4.060747
    42  H    1.099718   2.136907   3.316406   2.867441   4.079594
    43  H    3.068585   2.216622   1.078545   3.262595   3.235849
    44  H    2.846606   2.154783   3.188887   1.015002   2.118283
    45  H    4.669991   3.293547   3.262099   2.157227   1.078799
    46  O    7.259080   5.773032   4.753915   5.378937   4.046198
    47  H    7.479695   5.974864   5.124919   5.361969   3.998910
    48  H    8.055243   6.587309   5.516709   6.241526   4.923080
    49  Mg   5.614218   4.217080   2.985328   4.257385   3.163648
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.845877   0.000000
    23  H    7.554291   1.773489   0.000000
    24  H    7.695143   1.767837   1.777472   0.000000
    25  H    7.495187   2.498540   2.542603   3.102469   0.000000
    26  H    7.615244   2.507021   3.099938   2.554412   1.756884
    27  H    5.189332   4.860949   3.853858   4.698406   2.809527
    28  H    5.724811   4.155893   3.796922   2.759101   3.859453
    29  H    3.275903   6.295330   5.369567   4.919890   5.411179
    30  H    7.216703   6.743759   5.041547   6.286138   6.831274
    31  H    8.638225   7.901394   6.305865   7.726924   7.987066
    32  H    7.491549   8.495967   6.771242   7.978001   8.395932
    33  H    7.416630   6.949203   5.362567   6.966637   6.332347
    34  H    7.677409   8.642602   6.997500   8.510886   7.972720
    35  H    5.020151   5.822168   4.230018   5.481019   4.589906
    36  H    5.859714   9.642658   7.892914   9.035921   8.781366
    37  H    3.570398   9.683514   8.034813   8.836556   8.467717
    38  H    4.405116  10.071656   8.646462   8.547944   9.763339
    39  H    4.411389   9.245917   8.035556   7.599986   9.059094
    40  H    5.510522  10.938098   9.682286   9.289421  10.792207
    41  H    4.332728  11.055461   9.928535   9.456151  10.454378
    42  H    4.324135  11.743430  10.420221  10.221510  11.059751
    43  H    2.190652   8.195457   6.765354   6.839136   7.437211
    44  H    3.193852  11.555848  10.397827  10.202672  10.343886
    45  H    2.170930  10.462246   9.334189   9.400480   8.820525
    46  O    3.483767   8.334074   7.195424   7.840034   6.263101
    47  H    3.751451   8.959266   7.934590   8.458320   6.804585
    48  H    4.312468   8.447683   7.290933   8.128892   6.318388
    49  Mg   2.049603   7.486565   6.161212   6.647053   5.878286
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.858732   0.000000
    28  H    2.841537   4.217872   0.000000
    29  H    4.950928   4.247342   2.557119   0.000000
    30  H    7.783330   5.877312   7.174574   6.968676   0.000000
    31  H    9.138389   7.069904   8.835421   8.662978   1.774072
    32  H    9.382281   7.040715   8.573589   7.936617   1.777027
    33  H    7.719532   5.043712   7.778454   7.553660   2.536036
    34  H    9.309738   6.338423   9.071826   8.444816   3.099059
    35  H    5.740000   2.544561   5.460324   4.959579   3.644823
    36  H    9.800343   6.590411   8.817573   7.460141   4.000743
    37  H    9.208468   5.920469   7.847203   5.937548   5.501352
    38  H    9.664954   8.120585   7.163195   5.228145   6.945998
    39  H    8.667160   7.764970   5.963729   4.199532   7.426391
    40  H   10.433382   9.380484   7.723890   5.905735   8.464679
    41  H    9.995684   8.844584   7.306101   5.102415   9.471901
    42  H   10.858810   9.151611   8.299587   5.964868   9.102714
    43  H    7.488070   5.547830   5.261132   3.085875   5.887085
    44  H   10.129424   8.243255   7.860673   5.344192   9.969508
    45  H    8.867159   6.461471   7.157745   4.758908   9.263783
    46  O    6.964561   3.548795   6.402655   4.897314   7.449958
    47  H    7.379050   4.230102   6.816384   5.250560   8.414926
    48  H    7.238955   3.591838   6.976471   5.675017   7.342395
    49  Mg   6.359983   3.305741   5.130512   3.307812   6.139763
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769405   0.000000
    33  H    2.497168   3.099451   0.000000
    34  H    2.501947   2.556780   1.756479   0.000000
    35  H    4.751409   4.562802   2.821946   3.916280   0.000000
    36  H    4.284691   2.975352   3.850061   2.777769   4.216932
    37  H    6.372700   5.033815   5.400561   4.922716   4.247327
    38  H    8.380574   6.870837   8.452693   8.398848   7.027183
    39  H    9.048037   7.753716   8.949790   9.227022   7.172436
    40  H    9.946314   8.484228  10.100097  10.124493   8.565413
    41  H   11.028831   9.622465  10.619573  10.756468   8.566057
    42  H   10.493089   8.933626  10.207034  10.062057   8.443651
    43  H    7.448182   6.197964   6.796893   7.066657   4.778510
    44  H   11.390163  10.013121  10.451965  10.491445   8.192458
    45  H   10.585965   9.438757   9.159423   9.327835   6.725893
    46  O    8.508244   7.881782   6.466746   6.941113   4.059376
    47  H    9.484416   8.831641   7.432319   7.882497   5.016597
    48  H    8.228307   7.724871   6.050170   6.488043   3.913818
    49  Mg   7.467470   6.645482   5.838367   6.354625   3.237262
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554725   0.000000
    38  H    6.301537   5.063414   0.000000
    39  H    7.442095   6.078182   1.783810   0.000000
    40  H    8.064982   6.748332   1.766865   1.767834   0.000000
    41  H    8.611228   6.661856   3.094222   2.537493   2.490079
    42  H    7.658226   5.761565   2.535712   3.094271   2.490373
    43  H    5.285528   3.637474   2.670825   2.743747   4.011450
    44  H    8.240843   5.812763   4.760706   4.722882   5.002627
    45  H    7.416229   4.911612   5.977244   5.952278   6.762023
    46  O    6.039081   4.333604   7.584382   7.632620   8.890671
    47  H    6.890426   5.019242   8.062017   8.040264   9.256606
    48  H    5.847220   4.461431   8.217831   8.375013   9.617067
    49  Mg   5.165199   3.379876   5.694223   5.689663   7.024815
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760282   0.000000
    43  H    3.841261   3.787874   0.000000
    44  H    2.860660   2.921612   4.220479   0.000000
    45  H    4.931647   4.959741   4.251658   2.548684   0.000000
    46  O    7.784568   7.735379   5.054962   6.145190   3.817392
    47  H    7.909206   7.928661   5.589064   6.009183   3.524072
    48  H    8.642685   8.489890   5.717178   7.011114   4.686986
    49  Mg   6.209789   6.211313   3.081855   5.201002   3.511785
                   46         47         48         49
    46  O    0.000000
    47  H    0.977701   0.000000
    48  H    0.977261   1.600525   0.000000
    49  Mg   2.047048   2.741995   2.710850   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.367321   -3.043082   -1.727848
      2          6           0        3.814819   -3.472549   -0.341131
      3          6           0        2.461428   -2.887872   -0.053328
      4          6           0        2.040057   -1.897342    0.817388
      5          7           0        1.302147   -3.260073   -0.752427
      6          6           0        0.249083   -2.513877   -0.314310
      7          7           0        0.659741   -1.660747    0.649548
      8          6           0        3.227834    3.853279   -2.022954
      9          6           0        3.237573    3.733172   -0.474474
     10          6           0        2.002285    3.075495    0.074023
     11          6           0        1.762837    1.781776    0.503899
     12          7           0        0.762365    3.722294    0.198600
     13          6           0       -0.163574    2.844252    0.679714
     14          7           0        0.411460    1.638287    0.885556
     15          6           0       -4.055639    0.118457   -3.206341
     16          6           0       -4.885898   -0.168222   -1.937721
     17          6           0       -4.045747   -0.249881   -0.691470
     18          6           0       -2.691016   -0.068719   -0.470062
     19          7           0       -4.572310   -0.556321    0.573762
     20          6           0       -3.569959   -0.557202    1.497825
     21          7           0       -2.395870   -0.262090    0.901998
     22          1           0        5.362828   -3.472912   -1.880586
     23          1           0        4.453322   -1.952553   -1.799522
     24          1           0        3.728440   -3.391818   -2.549502
     25          1           0        4.506311   -3.147906    0.443947
     26          1           0        3.771815   -4.568808   -0.282824
     27          1           0        2.633124   -1.367867    1.546706
     28          1           0        1.258247   -3.977060   -1.468633
     29          1           0       -0.758159   -2.612402   -0.687179
     30          1           0        3.148869    2.867313   -2.495577
     31          1           0        4.157340    4.320974   -2.364482
     32          1           0        2.394452    4.472015   -2.378913
     33          1           0        4.106414    3.142545   -0.163446
     34          1           0        3.363819    4.728465   -0.026960
     35          1           0        2.459381    0.959341    0.532455
     36          1           0        0.586242    4.695815   -0.026678
     37          1           0       -1.193326    3.099586    0.874328
     38          1           0       -3.532623    1.080265   -3.136681
     39          1           0       -3.317975   -0.672020   -3.392421
     40          1           0       -4.715481    0.165803   -4.078179
     41          1           0       -5.435960   -1.111756   -2.065905
     42          1           0       -5.644956    0.617588   -1.812362
     43          1           0       -1.932445    0.196784   -1.189324
     44          1           0       -5.549871   -0.747188    0.769142
     45          1           0       -3.722188   -0.765171    2.545386
     46          8           0       -0.074996   -0.163029    3.498219
     47          1           0       -0.599916   -0.635415    4.174392
     48          1           0        0.603266    0.391631    3.931060
     49         12           0       -0.434347   -0.137215    1.483124
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2084149      0.1550316      0.1193208
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1773.5760524486 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12340 LenP2D=   47725.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.61D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999982    0.001013    0.001369    0.005678 Ang=   0.68 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.398239514     A.U. after   11 cycles
            NFock= 11  Conv=0.85D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12340 LenP2D=   47725.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000380398    0.000181838   -0.000062263
      3        6           0.000702259   -0.000723465    0.000452087
      4        6          -0.000535781    0.000620476   -0.000358591
      5        7          -0.000725341    0.000387051   -0.000063826
      6        6          -0.000071414   -0.000154441   -0.001033802
      7        7           0.001670365   -0.000445574    0.001617370
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000143153   -0.000117987    0.000209205
     10        6           0.000588309    0.000225538   -0.000333321
     11        6          -0.000906913   -0.000712892    0.000558589
     12        7          -0.000334400   -0.000032073    0.000300319
     13        6          -0.000843043   -0.000268045   -0.001608181
     14        7           0.001354805    0.000902013    0.001139627
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000005099    0.000021616   -0.000038370
     17        6           0.000250106   -0.000106305   -0.000237343
     18        6           0.000084541    0.000112591   -0.000403713
     19        7           0.000002249   -0.000017712    0.000182164
     20        6          -0.000377388    0.000160723   -0.000507018
     21        7           0.000146011   -0.000076843    0.001099498
     22        1           0.000038105    0.000006016    0.000009136
     23        1          -0.000046551    0.000014645    0.000079975
     24        1          -0.000080325    0.000022910    0.000013367
     25        1           0.000046773   -0.000116835   -0.000083589
     26        1           0.000041629    0.000072511    0.000060465
     27        1           0.000022433   -0.000415873   -0.000128363
     28        1           0.000029626   -0.000064539   -0.000069481
     29        1           0.000035155   -0.000080777    0.000036141
     30        1          -0.000034925    0.000033518    0.000036275
     31        1           0.000034732   -0.000003329   -0.000035329
     32        1          -0.000026118    0.000016167    0.000076616
     33        1          -0.000071723    0.000116086   -0.000071620
     34        1           0.000131729   -0.000017905    0.000028149
     35        1          -0.000087261    0.000295158   -0.000205543
     36        1           0.000024359   -0.000002489    0.000089513
     37        1           0.000133171    0.000038032    0.000093624
     38        1           0.000008166    0.000011257   -0.000006164
     39        1           0.000017673   -0.000006903    0.000002619
     40        1          -0.000023300   -0.000003176   -0.000004999
     41        1          -0.000013045    0.000028680    0.000027146
     42        1          -0.000011971   -0.000017753    0.000001280
     43        1           0.000030009   -0.000079160    0.000029972
     44        1           0.000017922   -0.000009962   -0.000009300
     45        1           0.000087790   -0.000032990    0.000004679
     46        8           0.005720861    0.001506905    0.001042587
     47        1          -0.002039923   -0.001584135    0.000393823
     48        1          -0.000557666    0.000672530    0.000526398
     49       12          -0.004102194   -0.000326679   -0.002874864
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005720861 RMS     0.000786818

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003065378 RMS     0.000327853
 Search for a local minimum.
 Step number   7 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7
 DE= -1.08D-03 DEPred=-8.55D-04 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 3.82D-01 DXNew= 3.4847D+00 1.1473D+00
 Trust test= 1.26D+00 RLast= 3.82D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00276   0.00718
     Eigenvalues ---    0.00753   0.00827   0.00955   0.01139   0.01373
     Eigenvalues ---    0.01405   0.01427   0.01583   0.01670   0.01738
     Eigenvalues ---    0.01830   0.01846   0.01869   0.01913   0.01934
     Eigenvalues ---    0.01946   0.02068   0.02124   0.02162   0.02235
     Eigenvalues ---    0.02270   0.02290   0.02358   0.02721   0.03301
     Eigenvalues ---    0.03934   0.04029   0.04281   0.05187   0.05257
     Eigenvalues ---    0.05303   0.05330   0.05356   0.05365   0.05513
     Eigenvalues ---    0.05550   0.05571   0.05589   0.06084   0.07667
     Eigenvalues ---    0.08928   0.09436   0.09454   0.09497   0.10046
     Eigenvalues ---    0.12145   0.12355   0.12820   0.12847   0.12927
     Eigenvalues ---    0.13182   0.13487   0.15960   0.15995   0.15996
     Eigenvalues ---    0.15996   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16005   0.16026   0.16076
     Eigenvalues ---    0.16549   0.17187   0.19019   0.20542   0.22036
     Eigenvalues ---    0.22626   0.22749   0.22787   0.23069   0.23299
     Eigenvalues ---    0.23569   0.23868   0.24790   0.24808   0.24946
     Eigenvalues ---    0.25583   0.27407   0.27694   0.28010   0.31822
     Eigenvalues ---    0.31981   0.32176   0.33708   0.33715   0.33765
     Eigenvalues ---    0.33778   0.33849   0.33940   0.34021   0.34023
     Eigenvalues ---    0.34081   0.34099   0.34108   0.34220   0.34237
     Eigenvalues ---    0.34272   0.34467   0.35691   0.36000   0.36195
     Eigenvalues ---    0.36332   0.36356   0.36612   0.39213   0.39419
     Eigenvalues ---    0.40274   0.42762   0.42960   0.43052   0.45321
     Eigenvalues ---    0.45420   0.45489   0.45545   0.45578   0.46184
     Eigenvalues ---    0.49436   0.49504   0.49707   0.50916   0.53238
     Eigenvalues ---    0.54071   0.54367   0.552431000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6
 RFO step:  Lambda=-1.32084043D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.59807   -0.59807
 Iteration  1 RMS(Cart)=  0.06542304 RMS(Int)=  0.00144885
 Iteration  2 RMS(Cart)=  0.00243927 RMS(Int)=  0.00013863
 Iteration  3 RMS(Cart)=  0.00000635 RMS(Int)=  0.00013862
 Iteration  4 RMS(Cart)=  0.00000135 RMS(Int)=  0.00013862
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013862
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00016   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00427  -0.00005   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00015   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95294   0.00013   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00009   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00012   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00006   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00012   0.00000   0.00000   0.00000   4.60240
    R1        2.93528   0.00011  -0.00353   0.00081  -0.00262   2.93266
    R2        2.06933  -0.00003  -0.00040  -0.00015  -0.00053   2.06880
    R3        2.07163   0.00002  -0.00284   0.00045  -0.00254   2.06910
    R4        2.07432  -0.00006  -0.00295   0.00001  -0.00286   2.07146
    R5        2.83858   0.00011  -0.00017   0.00033   0.00015   2.83873
    R6        2.07001  -0.00002  -0.00271   0.00020  -0.00251   2.06750
    R7        2.07615  -0.00007  -0.00287  -0.00008  -0.00295   2.07320
    R8        2.61633   0.00022  -0.00007   0.00080   0.00058   2.61692
    R9        2.65317  -0.00056  -0.00308  -0.00147  -0.00447   2.64870
   R10        2.66540   0.00040  -0.00233   0.00143  -0.00098   2.66442
   R11        2.03878  -0.00014  -0.00191  -0.00030  -0.00222   2.03657
   R12        2.57565   0.00028   0.00065   0.00052   0.00127   2.57692
   R13        1.91688   0.00000  -0.00105   0.00014  -0.00091   1.91598
   R14        2.55322  -0.00055  -0.00328  -0.00082  -0.00412   2.54911
   R15        2.03817   0.00005  -0.00210   0.00024  -0.00185   2.03632
   R16        3.87879   0.00031   0.00283   0.00403   0.00677   3.88556
   R17        2.93505   0.00001  -0.00255   0.00013  -0.00246   2.93259
   R18        2.07159  -0.00002  -0.00220   0.00025  -0.00212   2.06947
   R19        2.06954  -0.00004  -0.00051  -0.00018  -0.00059   2.06895
   R20        2.07360   0.00000  -0.00240   0.00013  -0.00217   2.07143
   R21        2.84046   0.00000  -0.00004   0.00044   0.00030   2.84076
   R22        2.07049   0.00000  -0.00231   0.00024  -0.00206   2.06842
   R23        2.07596  -0.00005  -0.00223   0.00000  -0.00223   2.07373
   R24        2.61564   0.00005  -0.00045   0.00028  -0.00040   2.61525
   R25        2.65321  -0.00033  -0.00471  -0.00056  -0.00517   2.64804
   R26        2.66744   0.00070  -0.00088   0.00267   0.00163   2.66907
   R27        2.03739  -0.00020  -0.00365  -0.00057  -0.00422   2.03317
   R28        2.57710   0.00011  -0.00019   0.00026   0.00017   2.57727
   R29        1.91741   0.00001  -0.00182   0.00024  -0.00158   1.91583
   R30        2.55455  -0.00053  -0.00508  -0.00060  -0.00572   2.54883
   R31        2.03833   0.00009  -0.00335   0.00056  -0.00280   2.03553
   R32        3.88424   0.00037   0.00661   0.00593   0.01236   3.89660
   R33        2.91589   0.00015   0.00023   0.00040   0.00063   2.91651
   R34        2.07308   0.00001  -0.00003   0.00003  -0.00003   2.07306
   R35        2.07322  -0.00001   0.00001  -0.00001   0.00005   2.07327
   R36        2.06814  -0.00002  -0.00013  -0.00009  -0.00024   2.06789
   R37        2.84444  -0.00003  -0.00020   0.00020   0.00002   2.84446
   R38        2.07806  -0.00003  -0.00005  -0.00013  -0.00017   2.07789
   R39        2.07817  -0.00002  -0.00002  -0.00008  -0.00010   2.07807
   R40        2.61653  -0.00002  -0.00012   0.00048   0.00039   2.61692
   R41        2.65369  -0.00009   0.00037  -0.00059  -0.00023   2.65347
   R42        2.67718  -0.00036  -0.00113  -0.00082  -0.00191   2.67527
   R43        2.03815  -0.00002  -0.00020  -0.00013  -0.00033   2.03783
   R44        2.57627   0.00019   0.00095   0.00028   0.00122   2.57749
   R45        1.91808   0.00002  -0.00019   0.00006  -0.00013   1.91794
   R46        2.54979   0.00012  -0.00083   0.00024  -0.00058   2.54921
   R47        2.03864   0.00000  -0.00013  -0.00002  -0.00015   2.03848
   R48        3.87319   0.00012   0.00466   0.00347   0.00816   3.88135
   R49        1.84759  -0.00017  -0.00200  -0.00026  -0.00226   1.84532
   R50        1.84675   0.00065  -0.00300   0.00191  -0.00109   1.84566
   R51        3.86836  -0.00307  -0.01484  -0.02388  -0.03873   3.82963
    A1        1.91704  -0.00002   0.00095  -0.00048   0.00042   1.91746
    A2        1.94048   0.00011  -0.00107   0.00115   0.00013   1.94060
    A3        1.95347   0.00006  -0.00032   0.00049   0.00008   1.95355
    A4        1.88603  -0.00006   0.00106  -0.00061   0.00054   1.88656
    A5        1.87550  -0.00005  -0.00038  -0.00055  -0.00099   1.87451
    A6        1.88890  -0.00006  -0.00017  -0.00008  -0.00020   1.88869
    A7        1.96483  -0.00008   0.00151  -0.00093   0.00049   1.96532
    A8        1.91067   0.00010  -0.00093   0.00153   0.00051   1.91118
    A9        1.91473   0.00001  -0.00043  -0.00033  -0.00064   1.91409
   A10        1.89240   0.00000  -0.00271   0.00045  -0.00223   1.89017
   A11        1.92085   0.00001   0.00176  -0.00055   0.00123   1.92209
   A12        1.85709  -0.00003   0.00072  -0.00009   0.00063   1.85771
   A13        2.30931  -0.00026  -0.00255  -0.00194  -0.00471   2.30459
   A14        2.14761   0.00031   0.00292   0.00175   0.00489   2.15251
   A15        1.82504  -0.00005  -0.00055   0.00022  -0.00035   1.82469
   A16        1.92092  -0.00014   0.00107  -0.00096   0.00012   1.92104
   A17        2.22553  -0.00005  -0.00060  -0.00084  -0.00151   2.22401
   A18        2.13658   0.00019  -0.00055   0.00172   0.00109   2.13767
   A19        1.91003   0.00019  -0.00061   0.00067   0.00001   1.91004
   A20        2.18302  -0.00007  -0.00053   0.00013  -0.00039   2.18263
   A21        2.19013  -0.00012   0.00119  -0.00081   0.00039   2.19052
   A22        1.91790  -0.00004   0.00112  -0.00042   0.00058   1.91847
   A23        2.16567  -0.00006  -0.00012  -0.00078  -0.00084   2.16483
   A24        2.19957   0.00009  -0.00101   0.00122   0.00026   2.19983
   A25        1.85086   0.00003  -0.00083   0.00041  -0.00041   1.85045
   A26        2.21158  -0.00051   0.00148  -0.00371  -0.00272   2.20886
   A27        2.20979   0.00051  -0.00208   0.00446   0.00275   2.21254
   A28        1.93985   0.00005  -0.00062   0.00055   0.00004   1.93989
   A29        1.91624  -0.00006   0.00108  -0.00097   0.00007   1.91632
   A30        1.95173   0.00011  -0.00045   0.00114   0.00064   1.95237
   A31        1.88682  -0.00002   0.00065  -0.00053   0.00017   1.88699
   A32        1.88871  -0.00005  -0.00054   0.00025  -0.00024   1.88847
   A33        1.87825  -0.00005  -0.00008  -0.00050  -0.00072   1.87754
   A34        1.97414  -0.00017   0.00215   0.00044   0.00236   1.97650
   A35        1.90676   0.00003  -0.00072   0.00017  -0.00061   1.90615
   A36        1.91431   0.00008  -0.00065  -0.00022  -0.00067   1.91364
   A37        1.88835   0.00013  -0.00190   0.00139  -0.00045   1.88790
   A38        1.92006  -0.00003   0.00078  -0.00154  -0.00070   1.91936
   A39        1.85628  -0.00003   0.00020  -0.00025  -0.00008   1.85620
   A40        2.29757  -0.00005   0.00089  -0.00065  -0.00009   2.29749
   A41        2.16106  -0.00019   0.00033  -0.00069  -0.00005   2.16101
   A42        1.82374   0.00023  -0.00135   0.00137   0.00003   1.82377
   A43        1.92262  -0.00047   0.00138  -0.00205  -0.00075   1.92187
   A44        2.22617   0.00008   0.00325  -0.00062   0.00244   2.22861
   A45        2.13390   0.00038  -0.00383   0.00276  -0.00127   2.13264
   A46        1.91167   0.00007   0.00036   0.00005   0.00030   1.91197
   A47        2.18413  -0.00005  -0.00141  -0.00002  -0.00141   2.18272
   A48        2.18734  -0.00001   0.00117  -0.00003   0.00115   2.18850
   A49        1.91695  -0.00004   0.00153  -0.00026   0.00106   1.91801
   A50        2.16450  -0.00003  -0.00128  -0.00055  -0.00173   2.16277
   A51        2.20162   0.00008  -0.00030   0.00093   0.00072   2.20234
   A52        1.84979   0.00021  -0.00171   0.00093  -0.00078   1.84901
   A53        2.16563  -0.00019  -0.00321  -0.00208  -0.00591   2.15971
   A54        2.26508   0.00000   0.00460   0.00197   0.00715   2.27223
   A55        1.94681  -0.00001  -0.00057  -0.00006  -0.00061   1.94620
   A56        1.94698   0.00000  -0.00025  -0.00001  -0.00030   1.94668
   A57        1.91621   0.00001   0.00016  -0.00004   0.00013   1.91634
   A58        1.89855   0.00001  -0.00033   0.00036   0.00001   1.89855
   A59        1.87560   0.00000   0.00050  -0.00006   0.00048   1.87608
   A60        1.87700  -0.00001   0.00056  -0.00019   0.00035   1.87735
   A61        1.97193  -0.00017  -0.00086   0.00033  -0.00046   1.97147
   A62        1.90999   0.00004   0.00022  -0.00053  -0.00030   1.90969
   A63        1.90960   0.00004  -0.00029   0.00011  -0.00024   1.90936
   A64        1.90621   0.00007   0.00051   0.00008   0.00057   1.90679
   A65        1.90672   0.00005   0.00007   0.00004   0.00010   1.90682
   A66        1.85577  -0.00002   0.00043  -0.00006   0.00038   1.85615
   A67        2.30691  -0.00039  -0.00006  -0.00054  -0.00055   2.30636
   A68        2.15139   0.00039  -0.00017   0.00062   0.00039   2.15178
   A69        1.82488   0.00000   0.00024  -0.00008   0.00015   1.82503
   A70        1.91861   0.00010  -0.00027   0.00019  -0.00009   1.91853
   A71        2.23156  -0.00009   0.00055  -0.00056  -0.00001   2.23155
   A72        2.13287  -0.00001  -0.00026   0.00039   0.00014   2.13301
   A73        1.91256  -0.00004  -0.00052   0.00000  -0.00051   1.91204
   A74        2.18414   0.00002   0.00012   0.00001   0.00012   2.18427
   A75        2.18648   0.00002   0.00041  -0.00002   0.00039   2.18687
   A76        1.91805  -0.00011  -0.00040  -0.00005  -0.00044   1.91761
   A77        2.15863  -0.00004   0.00022  -0.00094  -0.00073   2.15790
   A78        2.20651   0.00015   0.00018   0.00099   0.00117   2.20767
   A79        1.85068   0.00004   0.00097  -0.00006   0.00089   1.85157
   A80        2.05518   0.00059   0.00385   0.00686   0.01078   2.06596
   A81        2.37587  -0.00063  -0.00469  -0.00656  -0.01134   2.36453
   A82        1.91828   0.00004   0.00608   0.00108   0.00663   1.92492
   A83        2.20513   0.00150   0.00427   0.01600   0.01974   2.22488
   A84        2.15397  -0.00142  -0.00944  -0.01196  -0.02193   2.13204
   A85        1.87943   0.00025  -0.00123   0.00493   0.00287   1.88230
   A86        1.92811  -0.00056   0.00691  -0.00571   0.00155   1.92965
   A87        1.87218   0.00095   0.00793   0.01107   0.01903   1.89121
   A88        1.94337   0.00016   0.01209   0.00270   0.01464   1.95801
   A89        1.79758   0.00002  -0.00201   0.00067  -0.00106   1.79652
   A90        2.03347  -0.00069  -0.02308  -0.01183  -0.03498   1.99848
    D1        3.11738   0.00003  -0.00284   0.00542   0.00262   3.12000
    D2        1.01128   0.00002   0.00024   0.00440   0.00477   1.01604
    D3       -1.02048  -0.00001   0.00016   0.00382   0.00408  -1.01640
    D4        1.03074   0.00004  -0.00410   0.00577   0.00159   1.03233
    D5       -1.07537   0.00003  -0.00101   0.00475   0.00374  -1.07163
    D6       -3.10712   0.00000  -0.00110   0.00417   0.00306  -3.10407
    D7       -1.08404   0.00000  -0.00290   0.00472   0.00171  -1.08233
    D8        3.09304  -0.00002   0.00019   0.00370   0.00386   3.09690
    D9        1.06128  -0.00004   0.00010   0.00312   0.00317   1.06445
   D10       -1.88875   0.00003   0.00755   0.01176   0.01950  -1.86925
   D11        1.19103   0.00003   0.00261   0.01259   0.01535   1.20638
   D12        0.22781   0.00010   0.00548   0.01339   0.01892   0.24673
   D13       -2.97560   0.00010   0.00054   0.01422   0.01477  -2.96082
   D14        2.25255   0.00007   0.00577   0.01324   0.01908   2.27163
   D15       -0.95086   0.00007   0.00084   0.01407   0.01493  -0.93593
   D16        3.08042  -0.00012   0.00123  -0.00808  -0.00694   3.07348
   D17       -0.08020  -0.00016  -0.00765  -0.01259  -0.02020  -0.10041
   D18       -0.00765  -0.00013   0.00541  -0.00885  -0.00354  -0.01119
   D19        3.11491  -0.00018  -0.00347  -0.01337  -0.01680   3.09811
   D20       -3.08889  -0.00001   0.00605   0.00441   0.01057  -3.07832
   D21        0.05769   0.00009   0.00024   0.00678   0.00708   0.06478
   D22        0.00549  -0.00002   0.00219   0.00496   0.00719   0.01268
   D23       -3.13111   0.00008  -0.00361   0.00733   0.00370  -3.12741
   D24        0.00706   0.00024  -0.01102   0.00956  -0.00135   0.00571
   D25       -2.98357   0.00000  -0.00039   0.00112   0.00091  -2.98266
   D26       -3.11665   0.00028  -0.00268   0.01384   0.01117  -3.10549
   D27        0.17590   0.00004   0.00796   0.00539   0.01343   0.18933
   D28       -0.00128   0.00017  -0.00934   0.00088  -0.00845  -0.00973
   D29       -3.13224   0.00003  -0.00808  -0.00006  -0.00822  -3.14047
   D30        3.13530   0.00008  -0.00352  -0.00150  -0.00494   3.13036
   D31        0.00434  -0.00006  -0.00226  -0.00244  -0.00472  -0.00038
   D32       -0.00345  -0.00025   0.01230  -0.00626   0.00595   0.00250
   D33        2.98739  -0.00012   0.00204   0.00124   0.00306   2.99045
   D34        3.12726  -0.00011   0.01101  -0.00531   0.00571   3.13297
   D35       -0.16509   0.00002   0.00075   0.00219   0.00282  -0.16226
   D36        1.01218   0.00024  -0.06098  -0.00207  -0.06298   0.94920
   D37        3.13786   0.00025  -0.04291   0.00092  -0.04211   3.09575
   D38       -0.91217  -0.00032  -0.06173  -0.01007  -0.07189  -0.98407
   D39       -1.94837   0.00002  -0.04841  -0.01164  -0.05986  -2.00823
   D40        0.17731   0.00003  -0.03034  -0.00865  -0.03899   0.13832
   D41        2.41046  -0.00054  -0.04916  -0.01965  -0.06877   2.34169
   D42       -1.03629  -0.00009   0.00212  -0.00688  -0.00470  -1.04099
   D43        1.06807  -0.00002   0.00061  -0.00471  -0.00414   1.06392
   D44        3.09637   0.00001   0.00007  -0.00504  -0.00496   3.09141
   D45       -3.12301  -0.00006   0.00100  -0.00593  -0.00498  -3.12799
   D46       -1.01865   0.00001  -0.00050  -0.00376  -0.00443  -1.02308
   D47        1.00966   0.00004  -0.00104  -0.00409  -0.00525   1.00441
   D48        1.07660  -0.00004   0.00068  -0.00539  -0.00454   1.07206
   D49       -3.10223   0.00003  -0.00083  -0.00321  -0.00398  -3.10621
   D50       -1.07392   0.00006  -0.00137  -0.00354  -0.00481  -1.07873
   D51        1.74633  -0.00010  -0.01425  -0.01854  -0.03301   1.71332
   D52       -1.34489  -0.00007  -0.01000  -0.01961  -0.02980  -1.37469
   D53       -0.36847  -0.00012  -0.01340  -0.02000  -0.03345  -0.40191
   D54        2.82350  -0.00009  -0.00915  -0.02108  -0.03023   2.79326
   D55       -2.38952  -0.00013  -0.01299  -0.01965  -0.03272  -2.42223
   D56        0.80245  -0.00010  -0.00873  -0.02073  -0.02951   0.77294
   D57       -3.10062   0.00025  -0.00599   0.00207  -0.00382  -3.10444
   D58        0.00735   0.00010   0.01238   0.00518   0.01764   0.02499
   D59       -0.00224   0.00021  -0.00961   0.00295  -0.00658  -0.00882
   D60        3.10572   0.00007   0.00875   0.00607   0.01488   3.12060
   D61        3.10180  -0.00001  -0.00494   0.00246  -0.00251   3.09929
   D62       -0.04928  -0.00002   0.00312   0.00237   0.00546  -0.04382
   D63       -0.00092   0.00002  -0.00170   0.00166  -0.00003  -0.00095
   D64        3.13119   0.00000   0.00636   0.00157   0.00794   3.13913
   D65        0.00457  -0.00037   0.01737  -0.00647   0.01080   0.01537
   D66        3.07415  -0.00020   0.01313   0.00465   0.01761   3.09176
   D67       -3.10549  -0.00023  -0.00014  -0.00931  -0.00936  -3.11485
   D68       -0.03592  -0.00006  -0.00439   0.00180  -0.00254  -0.03846
   D69        0.00389  -0.00026   0.01284  -0.00588   0.00695   0.01083
   D70        3.13030   0.00006   0.00822   0.00247   0.01077   3.14107
   D71       -3.12820  -0.00024   0.00480  -0.00579  -0.00104  -3.12924
   D72       -0.00178   0.00008   0.00018   0.00256   0.00278   0.00100
   D73       -0.00510   0.00038  -0.01823   0.00744  -0.01068  -0.01578
   D74       -3.06907   0.00021  -0.01324  -0.00430  -0.01732  -3.08639
   D75       -3.13111   0.00005  -0.01348  -0.00111  -0.01458   3.13749
   D76        0.08810  -0.00012  -0.00849  -0.01285  -0.02122   0.06688
   D77       -0.43722  -0.00032   0.07134   0.02829   0.09978  -0.33744
   D78       -2.55340   0.00011   0.05646   0.03049   0.08683  -2.46657
   D79        1.53781   0.00085   0.07884   0.04288   0.12177   1.65958
   D80        2.61424  -0.00011   0.06568   0.04209   0.10781   2.72205
   D81        0.49806   0.00033   0.05080   0.04428   0.09486   0.59293
   D82       -1.69391   0.00106   0.07317   0.05667   0.12980  -1.56411
   D83       -1.06550   0.00001  -0.00008   0.00054   0.00051  -1.06499
   D84        3.08970   0.00000  -0.00030   0.00059   0.00030   3.09001
   D85        1.06284  -0.00002  -0.00079   0.00090   0.00015   1.06299
   D86        1.06160   0.00001  -0.00109   0.00095  -0.00013   1.06147
   D87       -1.06638   0.00001  -0.00132   0.00100  -0.00033  -1.06671
   D88       -3.09324  -0.00001  -0.00180   0.00131  -0.00049  -3.09373
   D89        3.14057   0.00001  -0.00045   0.00067   0.00021   3.14078
   D90        1.01259   0.00000  -0.00067   0.00072   0.00000   1.01259
   D91       -1.01427  -0.00002  -0.00115   0.00104  -0.00015  -1.01442
   D92        0.04797  -0.00001   0.00105   0.00124   0.00224   0.05021
   D93       -3.09394  -0.00002  -0.00132   0.00124  -0.00015  -3.09409
   D94        2.17807  -0.00003   0.00111   0.00084   0.00196   2.18002
   D95       -0.96384  -0.00004  -0.00125   0.00085  -0.00043  -0.96427
   D96       -2.08199   0.00001   0.00195   0.00084   0.00278  -2.07921
   D97        1.05929   0.00000  -0.00042   0.00085   0.00040   1.05968
   D98       -3.14069  -0.00002  -0.00298   0.00019  -0.00285   3.13964
   D99        0.01889  -0.00004  -0.00379  -0.00183  -0.00561   0.01329
   D100       0.00118  -0.00001  -0.00094   0.00018  -0.00079   0.00039
   D101      -3.12243  -0.00004  -0.00175  -0.00183  -0.00355  -3.12597
   D102       3.14022   0.00005   0.00104   0.00056   0.00166  -3.14131
   D103      -0.00197   0.00000   0.00081  -0.00060   0.00023  -0.00175
   D104      -0.00161   0.00004  -0.00077   0.00057  -0.00017  -0.00178
   D105       3.13938   0.00000  -0.00100  -0.00060  -0.00160   3.13778
   D106      -0.00033  -0.00002   0.00230  -0.00086   0.00147   0.00114
   D107       3.09246   0.00003   0.00404   0.00276   0.00695   3.09941
   D108       3.12448   0.00000   0.00307   0.00101   0.00403   3.12851
   D109      -0.06592   0.00005   0.00481   0.00462   0.00952  -0.05640
   D110       0.00149  -0.00006   0.00229  -0.00115   0.00112   0.00261
   D111       3.14144  -0.00004   0.00011  -0.00131  -0.00122   3.14021
   D112      -3.13950  -0.00001   0.00252   0.00002   0.00255  -3.13695
   D113       0.00045   0.00001   0.00034  -0.00014   0.00021   0.00066
   D114      -0.00071   0.00004  -0.00277   0.00121  -0.00156  -0.00227
   D115      -3.07997  -0.00008  -0.00546  -0.00406  -0.00952  -3.08949
   D116      -3.14060   0.00003  -0.00051   0.00138   0.00087  -3.13973
   D117       0.06333  -0.00009  -0.00320  -0.00389  -0.00709   0.05623
   D118      -1.14317   0.00001  -0.01058   0.00291  -0.00755  -1.15073
   D119       0.94434   0.00005  -0.00008   0.00708   0.00683   0.95117
   D120       2.99843  -0.00029  -0.00952   0.00172  -0.00800   2.99043
   D121       1.93072   0.00012  -0.00779   0.00839   0.00077   1.93149
   D122      -2.26496   0.00016   0.00272   0.01256   0.01516  -2.24980
   D123      -0.21087  -0.00017  -0.00673   0.00720   0.00032  -0.21055
   D124      -1.61306   0.00160   0.03304   0.06039   0.09319  -1.51987
   D125       2.68980   0.00095   0.03223   0.05032   0.08296   2.77276
   D126       0.55738   0.00114   0.03223   0.05336   0.08544   0.64282
   D127       1.65588   0.00034   0.02323   0.00438   0.02735   1.68323
   D128      -0.32445  -0.00031   0.02242  -0.00569   0.01713  -0.30732
   D129      -2.45687  -0.00012   0.02243  -0.00265   0.01961  -2.43726
         Item               Value     Threshold  Converged?
 Maximum Force            0.003065     0.000450     NO 
 RMS     Force            0.000333     0.000300     NO 
 Maximum Displacement     0.341389     0.001800     NO 
 RMS     Displacement     0.065648     0.001200     NO 
 Predicted change in Energy=-4.478933D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648145    3.075851
      2          6           0       -3.201868   -3.158036    1.621499
      3          6           0       -1.931803   -2.662302    0.990817
      4          6           0       -1.691829   -1.714317    0.010287
      5          7           0       -0.656824   -3.082898    1.393426
      6          6           0        0.289933   -2.398127    0.690383
      7          7           0       -0.303697   -1.547812   -0.172273
      8          6           0       -2.046019    4.208514    2.700644
      9          6           0       -2.467369    3.955021    1.228751
     10          6           0       -1.414067    3.246225    0.423785
     11          6           0       -1.258289    1.913797    0.083741
     12          7           0       -0.285246    3.879502   -0.113167
     13          6           0        0.500026    2.957609   -0.740465
     14          7           0       -0.067361    1.736980   -0.654726
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.738409   -0.094406    1.028301
     17          6           0        4.632497   -0.215914    0.014450
     18          6           0        3.266331   -0.006167    0.099950
     19          7           0        4.847978   -0.600611   -1.318676
     20          6           0        3.658878   -0.618231   -1.986576
     21          7           0        2.660169   -0.257961   -1.154385
     22          1           0       -4.331076   -3.016836    3.483304
     23          1           0       -3.401415   -1.553971    3.112364
     24          1           0       -2.583665   -3.000467    3.736593
     25          1           0       -4.043601   -2.822301    1.008505
     26          1           0       -3.226574   -4.254776    1.608874
     27          1           0       -2.420917   -1.179431   -0.576036
     28          1           0       -0.471754   -3.788383    2.097711
     29          1           0        1.351258   -2.538369    0.813191
     30          1           0       -1.830002    3.267476    3.217423
     31          1           0       -2.856437    4.713039    3.236702
     32          1           0       -1.157591    4.847170    2.766685
     33          1           0       -3.376103    3.345055    1.214146
     34          1           0       -2.727022    4.907731    0.750057
     35          1           0       -1.908400    1.092145    0.328327
     36          1           0       -0.086411    4.871305   -0.045263
     37          1           0        1.427242    3.194597   -1.234810
     38          1           0        4.716067    1.250504    2.432913
     39          1           0        4.539415   -0.479786    2.829047
     40          1           0        6.069774    0.353115    3.129103
     41          1           0        6.288758   -1.044923    1.080133
     42          1           0        6.459887    0.662912    0.688883
     43          1           0        2.698436    0.314284    0.958840
     44          1           0        5.750839   -0.828444   -1.722434
     45          1           0        3.562396   -0.881749   -3.028154
     46          8           0       -0.100273   -0.208619   -3.192986
     47          1           0        0.227571   -0.771117   -3.920773
     48          1           0       -0.825980    0.364065   -3.508093
     49         12           0        0.617813   -0.097256   -1.301195
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551895   0.000000
     3  C    2.541073   1.502191   0.000000
     4  C    3.624068   2.638285   1.384812   0.000000
     5  N    3.233914   2.556348   1.401629   2.203934   0.000000
     6  C    4.387744   3.692846   2.257467   2.203975   1.363645
     7  N    4.609838   3.769594   2.290327   1.409951   2.220946
     8  C    6.996093   7.534361   7.081290   6.514859   7.536801
     9  C    6.917672   7.161656   6.643223   5.850428   7.268940
    10  C    6.757109   6.756131   5.958210   4.985489   6.447590
    11  C    5.855218   5.644970   4.713501   3.654663   5.200384
    12  N    7.898329   7.812983   6.835579   5.769274   7.133226
    13  C    7.815116   7.528879   6.363531   5.214858   6.509955
    14  N    6.644398   6.242397   5.053478   3.872026   5.270068
    15  C    9.117431   9.138854   7.873010   7.597484   6.856135
    16  C    9.692070   9.469228   8.088736   7.672607   7.068480
    17  C    8.919390   8.521500   7.073057   6.499409   6.172365
    18  C    7.750209   7.354386   5.905023   5.244918   5.150776
    19  N    9.553700   8.943438   7.453171   6.765764   6.619674
    20  C    8.908076   8.157123   6.655735   5.815405   6.010348
    21  N    7.755153   7.104889   5.609719   4.734693   5.047182
    22  H    1.094762   2.182055   3.477743   4.552365   4.227538
    23  H    1.094918   2.198982   2.808758   3.545600   3.581221
    24  H    1.096168   2.209214   2.842282   4.041647   3.034789
    25  H    2.176934   1.094071   2.117924   2.784762   3.418528
    26  H    2.181314   1.097090   2.143455   3.371180   2.832548
    27  H    4.052325   3.058419   2.212051   1.077705   3.257912
    28  H    3.277087   2.842118   2.150584   3.185541   1.013892
    29  H    5.249413   4.665652   3.290197   3.253321   2.159995
    30  H    6.118021   6.761376   6.334856   5.926472   6.710481
    31  H    7.381833   8.042514   7.764960   7.285394   8.307382
    32  H    7.825162   8.341094   7.755339   7.136963   8.063658
    33  H    6.275704   6.518166   6.182573   5.466561   6.981776
    34  H    7.933000   8.126592   7.615494   6.743174   8.279480
    35  H    4.869977   4.627029   3.812520   2.832716   4.486854
    36  H    8.784017   8.772370   7.825226   6.778706   8.103365
    37  H    8.710311   8.363200   7.109140   5.947798   7.117436
    38  H    9.012620   9.098754   7.847539   7.464610   6.980463
    39  H    8.218670   8.280016   7.072420   6.949667   5.986492
    40  H    9.919084  10.028181   8.814206   8.616482   7.750218
    41  H   10.005974   9.738086   8.378634   8.079754   7.245178
    42  H   10.656780  10.431631   9.031537   8.518344   8.073106
    43  H    7.089168   6.878206   5.504561   4.928428   4.794525
    44  H   10.477785   9.836659   8.351512   7.692880   7.473238
    45  H    9.414583   8.517982   7.036243   6.126351   6.495941
    46  O    7.485576   6.441911   5.184523   3.880868   5.441177
    47  H    8.094501   6.940837   5.688866   4.475149   5.862354
    48  H    7.678950   6.660537   5.533709   4.177124   5.994585
    49  Mg   6.456141   5.700919   4.281743   3.109552   4.218973
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348929   0.000000
     8  C    7.290098   6.665180   0.000000
     9  C    6.946585   6.076637   1.551858   0.000000
    10  C    5.901983   4.956914   2.551363   1.503266   0.000000
    11  C    4.621439   3.599934   3.568532   2.634296   1.383929
    12  N    6.354932   5.427667   3.335582   2.562832   1.401283
    13  C    5.547556   4.611684   4.459634   3.698388   2.258878
    14  N    4.363037   3.328434   4.613250   3.771900   2.292296
    15  C    5.880986   6.381524   8.270325   8.611775   7.546306
    16  C    5.925134   6.329361   9.050368   9.152750   7.917270
    17  C    4.906812   5.116134   8.449484   8.323420   6.979606
    18  C    3.863810   3.898189   7.262796   7.059782   5.708682
    19  N    5.295579   5.362013   9.317178   8.986516   7.552981
    20  C    4.656601   4.456211   8.821188   8.293604   6.817524
    21  N    3.688021   3.378278   7.547109   7.051256   5.600834
    22  H    5.434788   5.633920   7.618380   7.560634   7.556158
    23  H    4.494958   4.514946   5.934041   5.896561   5.849777
    24  H    4.230813   4.752652   7.302853   7.394702   7.166856
    25  H    4.365849   4.123765   7.502401   6.961688   6.639529
    26  H    4.081248   4.363868   8.614693   8.253584   7.807344
    27  H    3.230750   2.186630   6.317209   5.442611   4.647560
    28  H    2.119799   3.193936   8.172649   8.043499   7.292166
    29  H    1.077572   2.165922   7.786167   7.544449   6.423409
    30  H    6.555846   6.083309   1.095115   2.198584   2.824512
    31  H    8.182424   7.572044   1.094843   2.181245   3.484893
    32  H    7.674678   7.089598   1.096151   2.208323   2.849208
    33  H    6.833614   5.941547   2.173560   1.094563   2.117551
    34  H    7.904502   6.956812   2.181161   1.097372   2.142641
    35  H    4.140742   3.129703   3.919003   3.052748   2.212134
    36  H    7.316245   6.424049   3.437930   2.851605   2.150247
    37  H    6.023156   5.159029   5.345968   4.670693   3.290386
    38  H    5.994963   6.309960   7.385615   7.769567   6.752632
    39  H    5.129524   5.796925   8.084837   8.445323   7.423772
    40  H    6.850055   7.425210   8.995208   9.458746   8.467391
    41  H    6.161897   6.729181   9.984647  10.084210   8.841847
    42  H    6.887547   7.167633   9.432333   9.530233   8.291136
    43  H    3.637324   3.709396   6.380342   6.325611   5.078902
    44  H    6.173094   6.291097  10.282294   9.956404   8.517339
    45  H    5.180341   4.852460   9.496538   8.824605   7.329477
    46  O    4.475127   3.310517   7.617865   6.518497   5.171367
    47  H    4.890175   3.864809   8.591223   7.491107   6.140782
    48  H    5.148025   3.880173   7.403830   6.166588   4.910433
    49  Mg   3.060702   2.056151   6.453710   5.686820   4.275857
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.202177   0.000000
    13  C    2.204661   1.363833   0.000000
    14  N    1.412412   2.220621   1.348782   0.000000
    15  C    7.089103   7.059456   6.292798   6.300765   0.000000
    16  C    7.340222   7.306115   6.315377   6.316132   1.543352
    17  C    6.264330   6.401009   5.264832   5.133250   2.541622
    18  C    4.915151   5.268543   4.140376   3.836874   3.062519
    19  N    6.750964   6.919151   5.648003   5.483222   3.874497
    20  C    5.905583   6.268603   4.931305   4.604965   4.776857
    21  N    4.647990   5.184420   3.895824   3.415973   4.445521
    22  H    6.731284   8.767144   8.767768   7.609292  10.164313
    23  H    5.078480   7.045367   7.100697   6.011427   8.846619
    24  H    6.264977   8.212026   8.065474   6.932451   8.570393
    25  H    5.571694   7.765149   7.557169   6.274063   9.878987
    26  H    6.652177   8.819485   8.451357   7.141824   9.628058
    27  H    3.369728   5.510730   5.066956   3.748449   8.347601
    28  H    6.098325   7.982432   7.382954   6.186201   7.009519
    29  H    5.211872   6.687702   5.774445   4.737707   5.058728
    30  H    3.461107   3.722053   4.603251   4.521378   7.702918
    31  H    4.508990   4.304350   5.492288   5.637294   9.253838
    32  H    3.976557   3.160841   4.314885   4.750572   7.856906
    33  H    2.794897   3.405993   4.358324   4.126300   9.213886
    34  H    3.400705   2.786518   4.054438   4.370454   9.355271
    35  H    1.075908   3.255596   3.228434   2.184406   7.483900
    36  H    3.183833   1.013814   2.118831   3.193085   7.447592
    37  H    3.254398   2.158656   1.077159   2.166791   6.033557
    38  H    6.453797   6.197361   5.546128   5.714137   1.097015
    39  H    6.846847   7.137043   6.393259   6.186527   1.097129
    40  H    8.087674   7.958266   7.264918   7.341449   1.094282
    41  H    8.167297   8.300088   7.269406   7.151851   2.172401
    42  H    7.842267   7.515754   6.544357   6.750102   2.172227
    43  H    4.356594   4.770990   3.835077   3.503897   2.928025
    44  H    7.740157   7.822329   6.547481   6.447702   4.334826
    45  H    6.382631   6.780193   5.417777   5.066167   5.828337
    46  O    4.072173   5.121741   4.049719   3.198313   7.764896
    47  H    5.045065   6.032338   4.908360   4.128511   8.154522
    48  H    3.935713   4.916931   4.018025   3.256087   8.483340
    49  Mg   3.079309   4.247533   3.108134   2.061992   5.945226
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505225   0.000000
    18  C    2.642119   1.384815   0.000000
    19  N    2.560745   1.404154   2.206234   0.000000
    20  C    3.699774   2.261393   2.209594   1.363950   0.000000
    21  N    3.777093   2.293037   1.415693   2.220564   1.348983
    22  H   10.768573  10.011181   8.844874  10.637301   9.975583
    23  H    9.487362   8.713852   7.478581   9.412518   8.759141
    24  H    9.221548   8.583768   7.510890   9.302923   8.797674
    25  H   10.155270   9.113510   7.886139   9.455784   8.553164
    26  H    9.900336   8.978841   7.904767   9.333909   8.576781
    27  H    8.386047   7.143367   5.846221   7.329623   6.266457
    28  H    7.304467   6.569314   5.680624   7.080476   6.617657
    29  H    5.026562   4.098574   3.253961   4.530653   4.104965
    30  H    8.565941   8.009802   6.812341   8.951743   8.503419
    31  H   10.092569   9.526889   8.342566  10.408859   9.907290
    32  H    8.660021   8.169133   7.087837   9.079391   8.698418
    33  H    9.743652   8.846323   7.522901   9.466729   8.685805
    34  H    9.836784   8.997521   7.777488   9.591773   8.877226
    35  H    7.769913   6.677789   5.294930   7.157281   6.267275
    36  H    7.729123   6.939125   5.920447   7.477408   6.923214
    37  H    5.875829   4.844160   3.925394   5.109996   4.481407
    38  H    2.197021   2.829546   3.020542   4.185505   4.913421
    39  H    2.197451   2.828471   3.048447   4.160939   4.897421
    40  H    2.173349   3.477158   4.142963   4.710108   5.738127
    41  H    1.099570   2.136852   3.342879   2.833293   4.062393
    42  H    1.099666   2.136949   3.315616   2.867932   4.079836
    43  H    3.068108   2.216659   1.078372   3.262613   3.235353
    44  H    2.847018   2.154681   3.189044   1.014932   2.119024
    45  H    4.670094   3.293310   3.261799   2.157331   1.078719
    46  O    7.205728   5.717238   4.713644   5.305834   3.969184
    47  H    7.437783   5.932756   5.097590   5.305482   3.941872
    48  H    7.992513   6.522243   5.468277   6.157754   4.836721
    49  Mg   5.625573   4.226427   2.997691   4.260043   3.160576
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.831594   0.000000
    23  H    7.525131   1.772523   0.000000
    24  H    7.677291   1.765748   1.775029   0.000000
    25  H    7.496296   2.499022   2.539150   3.099293   0.000000
    26  H    7.633077   2.503179   3.096029   2.552216   1.754981
    27  H    5.196252   4.847990   3.834835   4.684168   2.800517
    28  H    5.731400   4.172471   3.821653   2.786918   3.857171
    29  H    3.284031   6.296614   5.370581   4.923762   5.405855
    30  H    7.190483   6.768946   5.072153   6.334403   6.845781
    31  H    8.627018   7.873140   6.291890   7.734499   7.947048
    32  H    7.484146   8.510413   6.791822   8.034912   8.380992
    33  H    7.418102   6.821635   5.253983   6.874326   6.206780
    34  H    7.702799   8.534775   6.912952   8.454558   7.845608
    35  H    4.989293   5.719000   4.120909   5.368588   4.510500
    36  H    5.923109   9.627602   7.889489   9.083144   8.715580
    37  H    3.666979   9.695397   8.047531   8.898373   8.435973
    38  H    4.401237  10.058046   8.615118   8.547305   9.764653
    39  H    4.410045   9.249339   8.018162   7.610239   9.081294
    40  H    5.508819  10.938907   9.661298   9.300407  10.810206
    41  H    4.333478  11.065466   9.914058   9.465771  10.484361
    42  H    4.322441  11.738577  10.393898  10.222266  11.071229
    43  H    2.189669   8.178221   6.733218   6.826718   7.436107
    44  H    3.193802  11.555681  10.376195  10.197187  10.361686
    45  H    2.171206  10.452969   9.308733   9.382155   8.826752
    46  O    3.431963   8.388005   7.243270   7.872784   6.327219
    47  H    3.719377   8.980249   7.952825   8.456258   6.837254
    48  H    4.252069   8.520318   7.358137   8.178937   6.395754
    49  Mg   2.053923   7.477090   6.144568   6.637575   5.872764
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.857546   0.000000
    28  H    2.836461   4.213643   0.000000
    29  H    4.953353   4.243344   2.556541   0.000000
    30  H    7.818063   5.874904   7.272120   7.043336   0.000000
    31  H    9.121871   7.031916   8.902707   8.727028   1.773018
    32  H    9.405670   7.006404   8.688536   8.040935   1.775031
    33  H    7.611543   4.958639   7.752539   7.558001   2.531712
    34  H    9.216217   6.237448   9.084316   8.490039   3.095639
    35  H    5.653932   2.498120   5.386485   4.903171   3.617332
    36  H    9.791942   6.507153   8.929222   7.596519   4.032059
    37  H    9.232426   5.862971   7.967050   6.088265   5.517004
    38  H    9.699107   8.117567   7.239905   5.319868   6.894538
    39  H    8.720662   7.780123   6.049254   4.297183   7.400154
    40  H   10.486459   9.389813   7.810721   5.999043   8.420675
    41  H   10.056056   8.866760   7.366584   5.165321   9.438170
    42  H   10.902181   9.157670   8.357420   6.030070   9.049836
    43  H    7.510299   5.549307   5.308390   3.158121   5.859120
    44  H   10.170118   8.259238   7.878795   5.358130   9.932165
    45  H    8.886476   6.473139   7.141245   4.731749   9.235868
    46  O    7.014485   3.629916   6.398764   4.856350   7.494568
    47  H    7.392157   4.285846   6.768685   5.176511   8.455630
    48  H    7.299308   3.677385   6.985222   5.642516   7.393945
    49  Mg   6.366536   3.306182   5.134601   3.311737   6.142567
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767763   0.000000
    33  H    2.496431   3.096534   0.000000
    34  H    2.497610   2.556086   1.754606   0.000000
    35  H    4.740073   4.539771   2.830977   3.925137   0.000000
    36  H    4.297602   3.009163   3.838961   2.758022   4.212037
    37  H    6.375735   5.042254   5.393713   4.912478   4.241487
    38  H    8.365288   6.895452   8.447233   8.462085   6.952547
    39  H    9.046007   7.799758   8.938274   9.281630   7.092170
    40  H    9.934675   8.518373  10.091747  10.187640   8.487742
    41  H   11.019960   9.644134  10.615997  10.808670   8.504450
    42  H   10.473242   8.935952  10.208647  10.120352   8.387041
    43  H    7.442736   6.219670   6.793436   7.111888   4.714398
    44  H   11.374809  10.004558  10.456704  10.530482   8.158322
    45  H   10.571258   9.416950   9.165465   9.346108   6.715045
    46  O    8.553365   7.886482   6.540831   6.973123   4.166648
    47  H    9.529770   8.843411   7.503114   7.924367   5.107736
    48  H    8.278199   7.718875   6.139134   6.510814   4.052141
    49  Mg   7.470064   6.644325   5.841901   6.359674   3.232919
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.552943   0.000000
    38  H    6.505025   5.296041   0.000000
    39  H    7.635057   6.300924   1.783826   0.000000
    40  H    8.269780   6.976450   1.767063   1.767981   0.000000
    41  H    8.769894   6.853234   3.093923   2.537377   2.490129
    42  H    7.816876   5.952943   2.535313   3.094232   2.490549
    43  H    5.434155   3.837217   2.668377   2.741792   4.009672
    44  H    8.329077   5.925886   4.760220   4.722827   5.003521
    45  H    7.437006   4.938782   5.975008   5.951718   6.761927
    46  O    5.976117   4.213032   7.548305   7.606912   8.851770
    47  H    6.852378   4.937661   8.037591   8.014795   9.224748
    48  H    5.731785   4.272791   8.172858   8.346190   9.570993
    49  Mg   5.172996   3.390558   5.705761   5.708256   7.039478
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760416   0.000000
    43  H    3.840907   3.787206   0.000000
    44  H    2.861923   2.922558   4.220453   0.000000
    45  H    4.933325   4.959617   4.251241   2.548927   0.000000
    46  O    7.731666   7.672299   5.034269   6.064834   3.727655
    47  H    7.862698   7.883345   5.576190   5.944953   3.453992
    48  H    8.582340   8.413547   5.690121   6.918468   4.586964
    49  Mg   6.223216   6.218368   3.099374   5.201926   3.502626
                   46         47         48         49
    46  O    0.000000
    47  H    0.976504   0.000000
    48  H    0.976683   1.602783   0.000000
    49  Mg   2.026554   2.732868   2.677266   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.327099   -3.072919   -1.728663
      2          6           0        3.802091   -3.479120   -0.325900
      3          6           0        2.445268   -2.906771   -0.029204
      4          6           0        2.032254   -1.888984    0.814141
      5          7           0        1.276189   -3.317269   -0.684422
      6          6           0        0.225983   -2.560649   -0.255326
      7          7           0        0.646868   -1.671627    0.667769
      8          6           0        3.231534    3.828442   -2.069633
      9          6           0        3.301283    3.662137   -0.528289
     10          6           0        2.065275    3.038674    0.057703
     11          6           0        1.780794    1.736871    0.431389
     12          7           0        0.872820    3.737961    0.287142
     13          6           0       -0.071474    2.882538    0.773559
     14          7           0        0.448294    1.643417    0.890318
     15          6           0       -4.075911    0.132323   -3.226454
     16          6           0       -4.905357   -0.132160   -1.952090
     17          6           0       -4.060859   -0.216721   -0.708958
     18          6           0       -2.702613   -0.051711   -0.495299
     19          7           0       -4.585656   -0.505227    0.561081
     20          6           0       -3.578249   -0.511640    1.480564
     21          7           0       -2.404111   -0.236068    0.876232
     22          1           0        5.324628   -3.494536   -1.888912
     23          1           0        4.398536   -1.984552   -1.824580
     24          1           0        3.680684   -3.445936   -2.531526
     25          1           0        4.498600   -3.126997    0.440832
     26          1           0        3.776703   -4.572822   -0.243576
     27          1           0        2.633525   -1.336846    1.517749
     28          1           0        1.223780   -4.062760   -1.369603
     29          1           0       -0.785834   -2.678844   -0.606632
     30          1           0        3.096977    2.861423   -2.565661
     31          1           0        4.162133    4.272987   -2.437119
     32          1           0        2.408447    4.486018   -2.372402
     33          1           0        4.156882    3.029165   -0.272622
     34          1           0        3.487354    4.637024   -0.060102
     35          1           0        2.433648    0.882728    0.388971
     36          1           0        0.736589    4.728211    0.117838
     37          1           0       -1.074935    3.178055    1.030479
     38          1           0       -3.538127    1.086532   -3.165504
     39          1           0       -3.350930   -0.670654   -3.408994
     40          1           0       -4.738359    0.183090   -4.095959
     41          1           0       -5.469997   -1.068141   -2.071145
     42          1           0       -5.651676    0.666167   -1.829834
     43          1           0       -1.943652    0.194494   -1.220728
     44          1           0       -5.564867   -0.680049    0.762754
     45          1           0       -3.728839   -0.707560    2.530599
     46          8           0       -0.170966   -0.128321    3.480042
     47          1           0       -0.677118   -0.631459    4.146542
     48          1           0        0.489376    0.443482    3.916962
     49         12           0       -0.441611   -0.123483    1.471647
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2081038      0.1542514      0.1188662
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1772.1041639124 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12336 LenP2D=   47695.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983    0.002305    0.000559    0.005387 Ang=   0.67 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.398869181     A.U. after   11 cycles
            NFock= 11  Conv=0.72D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12336 LenP2D=   47695.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000422093    0.000258220   -0.000292976
      3        6          -0.000433878   -0.000193098   -0.000699703
      4        6          -0.000926971   -0.000178625   -0.000425096
      5        7           0.000441769    0.000905993    0.000890627
      6        6           0.000486837   -0.001973189   -0.000193757
      7        7           0.001165918    0.001445344    0.000643768
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000088144   -0.000420353   -0.000165543
     10        6          -0.000298661   -0.000598161    0.000878315
     11        6          -0.001104096   -0.000025442   -0.001256701
     12        7           0.001157865    0.000272563    0.000415862
     13        6          -0.000266919    0.001963789   -0.002150967
     14        7           0.000392712   -0.002198218    0.002133176
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000102211   -0.000003443    0.000142355
     17        6           0.000225688    0.000020014   -0.000119275
     18        6           0.000278083    0.000016985   -0.000235384
     19        7          -0.000406552   -0.000013098    0.000050912
     20        6           0.000456933    0.000344173   -0.000486352
     21        7          -0.001025681   -0.000351233    0.001114097
     22        1          -0.000205252    0.000005407   -0.000019515
     23        1          -0.000125695    0.000900139    0.000153163
     24        1           0.000684138   -0.000275834    0.000561948
     25        1          -0.000746318    0.000077757   -0.000499363
     26        1           0.000056263   -0.000913535   -0.000034542
     27        1          -0.000480743    0.000443403   -0.000367569
     28        1           0.000273021   -0.000226688    0.000349048
     29        1           0.000758557   -0.000291010    0.000029972
     30        1           0.000094485   -0.000585318    0.000400952
     31        1          -0.000203381    0.000023667    0.000062975
     32        1           0.000595964    0.000404727    0.000023530
     33        1          -0.000748275   -0.000244537   -0.000048932
     34        1          -0.000036455    0.000605213   -0.000374671
     35        1          -0.000803386   -0.000818888    0.000515762
     36        1           0.000378941    0.000712821    0.000020359
     37        1           0.000954139    0.000364738   -0.000685928
     38        1           0.000024703    0.000010342    0.000039861
     39        1           0.000041612    0.000015554    0.000012729
     40        1           0.000033554    0.000008427    0.000045541
     41        1           0.000019855   -0.000020463   -0.000007599
     42        1           0.000004619   -0.000004197   -0.000026031
     43        1           0.000023712    0.000089192    0.000073407
     44        1           0.000033000   -0.000057179   -0.000011133
     45        1           0.000027276   -0.000015898   -0.000021682
     46        8           0.003679302    0.001351391    0.001174503
     47        1          -0.001627631   -0.001559715   -0.000365469
     48        1          -0.000793292    0.000798641   -0.000635698
     49       12          -0.002018792    0.000077496   -0.000586867
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003679302 RMS     0.000729175

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002356902 RMS     0.000409305
 Search for a local minimum.
 Step number   8 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -6.30D-04 DEPred=-4.48D-04 R= 1.41D+00
 TightC=F SS=  1.41D+00  RLast= 3.64D-01 DXNew= 3.4847D+00 1.0932D+00
 Trust test= 1.41D+00 RLast= 3.64D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00181   0.00230   0.00230   0.00230   0.00717
     Eigenvalues ---    0.00742   0.00770   0.00956   0.01133   0.01349
     Eigenvalues ---    0.01388   0.01433   0.01582   0.01664   0.01694
     Eigenvalues ---    0.01832   0.01844   0.01868   0.01901   0.01933
     Eigenvalues ---    0.01942   0.02057   0.02115   0.02134   0.02180
     Eigenvalues ---    0.02270   0.02289   0.02298   0.02701   0.03243
     Eigenvalues ---    0.03943   0.04022   0.04259   0.05176   0.05250
     Eigenvalues ---    0.05308   0.05328   0.05356   0.05362   0.05464
     Eigenvalues ---    0.05548   0.05571   0.05572   0.06241   0.07876
     Eigenvalues ---    0.08724   0.09437   0.09448   0.09516   0.09856
     Eigenvalues ---    0.12160   0.12359   0.12838   0.12870   0.12923
     Eigenvalues ---    0.13298   0.13521   0.15975   0.15993   0.15997
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16006   0.16023   0.16026   0.16077
     Eigenvalues ---    0.16517   0.17247   0.19267   0.20566   0.22046
     Eigenvalues ---    0.22605   0.22749   0.22787   0.23075   0.23337
     Eigenvalues ---    0.23571   0.23911   0.24798   0.24817   0.24944
     Eigenvalues ---    0.25543   0.27405   0.27742   0.28012   0.31821
     Eigenvalues ---    0.31976   0.32182   0.33709   0.33717   0.33771
     Eigenvalues ---    0.33804   0.33880   0.33984   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34108   0.34131   0.34225   0.34238
     Eigenvalues ---    0.34326   0.34772   0.35747   0.36133   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37378   0.39327   0.39394
     Eigenvalues ---    0.40322   0.42782   0.43006   0.43136   0.45386
     Eigenvalues ---    0.45420   0.45503   0.45541   0.45578   0.46729
     Eigenvalues ---    0.49453   0.49560   0.49719   0.51595   0.53305
     Eigenvalues ---    0.54357   0.54815   0.576491000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6
 RFO step:  Lambda=-1.11761229D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.85372   -0.99611    0.14239
 Iteration  1 RMS(Cart)=  0.09588195 RMS(Int)=  0.00331613
 Iteration  2 RMS(Cart)=  0.00589497 RMS(Int)=  0.00020886
 Iteration  3 RMS(Cart)=  0.00003621 RMS(Int)=  0.00020860
 New curvilinear step failed, DQL= 2.71D-08 SP=-2.11D-01.
 ITry= 1 IFail=1 DXMaxC= 5.62D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09079928 RMS(Int)=  0.00297158
 Iteration  2 RMS(Cart)=  0.00526494 RMS(Int)=  0.00019148
 Iteration  3 RMS(Cart)=  0.00002917 RMS(Int)=  0.00019130
 New curvilinear step failed, DQL= 1.92D-08 SP=-2.05D-01.
 ITry= 2 IFail=1 DXMaxC= 5.31D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08571626 RMS(Int)=  0.00264556
 Iteration  2 RMS(Cart)=  0.00467170 RMS(Int)=  0.00017534
 Iteration  3 RMS(Cart)=  0.00002322 RMS(Int)=  0.00017521
 New curvilinear step failed, DQL= 1.35D-08 SP=-2.17D-01.
 ITry= 3 IFail=1 DXMaxC= 5.00D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08063557 RMS(Int)=  0.00233823
 Iteration  2 RMS(Cart)=  0.00411509 RMS(Int)=  0.00016043
 Iteration  3 RMS(Cart)=  0.00001825 RMS(Int)=  0.00016035
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016035
 ITry= 4 IFail=0 DXMaxC= 4.69D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00027   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00427   0.00015   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252  -0.00005   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00010   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95294  -0.00002   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00007   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00002   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00008   0.00000   0.00000   0.00000   4.60240
    R1        2.93266   0.00085  -0.00140   0.00217   0.00020   2.93286
    R2        2.06880   0.00017  -0.00036   0.00064   0.00015   2.06895
    R3        2.06910   0.00091  -0.00149   0.00230  -0.00003   2.06907
    R4        2.07146   0.00093  -0.00174   0.00253   0.00008   2.07154
    R5        2.83873   0.00016   0.00016   0.00035   0.00035   2.83908
    R6        2.06750   0.00088  -0.00150   0.00232   0.00013   2.06762
    R7        2.07320   0.00091  -0.00183   0.00262   0.00000   2.07320
    R8        2.61692   0.00025   0.00052   0.00043   0.00068   2.61759
    R9        2.64870   0.00116  -0.00308   0.00274  -0.00112   2.64758
   R10        2.66442   0.00096  -0.00028   0.00098   0.00032   2.66474
   R11        2.03657   0.00075  -0.00144   0.00223   0.00012   2.03669
   R12        2.57692  -0.00001   0.00093   0.00037   0.00124   2.57816
   R13        1.91598   0.00045  -0.00052   0.00089   0.00010   1.91608
   R14        2.54911   0.00151  -0.00273   0.00319  -0.00051   2.54859
   R15        2.03632   0.00079  -0.00108   0.00189   0.00024   2.03655
   R16        3.88556  -0.00029   0.00511  -0.00400   0.00220   3.88776
   R17        2.93259   0.00054  -0.00150   0.00111  -0.00079   2.93179
   R18        2.06947   0.00071  -0.00129   0.00193  -0.00005   2.06942
   R19        2.06895   0.00019  -0.00038   0.00071   0.00013   2.06909
   R20        2.07143   0.00072  -0.00128   0.00173   0.00007   2.07149
   R21        2.84076   0.00007   0.00027   0.00057   0.00065   2.84141
   R22        2.06842   0.00076  -0.00121   0.00199   0.00018   2.06861
   R23        2.07373   0.00070  -0.00137   0.00198   0.00002   2.07375
   R24        2.61525   0.00039  -0.00023   0.00076   0.00008   2.61533
   R25        2.64804   0.00187  -0.00329   0.00385  -0.00052   2.64753
   R26        2.66907   0.00065   0.00160   0.00052   0.00187   2.67094
   R27        2.03317   0.00123  -0.00273   0.00312  -0.00055   2.03262
   R28        2.57727   0.00019   0.00019   0.00106   0.00107   2.57835
   R29        1.91583   0.00077  -0.00091   0.00151   0.00014   1.91597
   R30        2.54883   0.00236  -0.00367   0.00449  -0.00052   2.54831
   R31        2.03553   0.00122  -0.00159   0.00282   0.00039   2.03592
   R32        3.89660  -0.00058   0.00898  -0.00405   0.00604   3.90264
   R33        2.91651   0.00001   0.00048  -0.00031   0.00022   2.91674
   R34        2.07306   0.00000  -0.00002  -0.00006  -0.00003   2.07303
   R35        2.07327  -0.00003   0.00004  -0.00014  -0.00003   2.07324
   R36        2.06789   0.00006  -0.00018   0.00022  -0.00005   2.06784
   R37        2.84446   0.00005   0.00007   0.00026   0.00028   2.84474
   R38        2.07789   0.00003  -0.00014   0.00020   0.00000   2.07789
   R39        2.07807   0.00001  -0.00008   0.00009  -0.00002   2.07805
   R40        2.61692   0.00003   0.00036   0.00025   0.00061   2.61753
   R41        2.65347  -0.00006  -0.00028   0.00009  -0.00025   2.65322
   R42        2.67527   0.00007  -0.00136   0.00024  -0.00114   2.67413
   R43        2.03783   0.00007  -0.00023   0.00019  -0.00010   2.03773
   R44        2.57749  -0.00021   0.00081  -0.00046   0.00045   2.57794
   R45        1.91794   0.00005  -0.00007  -0.00002  -0.00008   1.91786
   R46        2.54921   0.00043  -0.00030   0.00058   0.00010   2.54931
   R47        2.03848   0.00002  -0.00010   0.00000  -0.00010   2.03838
   R48        3.88135  -0.00040   0.00586  -0.00196   0.00454   3.88589
   R49        1.84532   0.00062  -0.00146   0.00080  -0.00090   1.84443
   R50        1.84566   0.00126  -0.00022   0.00199   0.00118   1.84684
   R51        3.82963  -0.00064  -0.02953  -0.00419  -0.03246   3.79717
    A1        1.91746  -0.00013   0.00014  -0.00061  -0.00035   1.91711
    A2        1.94060   0.00020   0.00036   0.00028   0.00061   1.94121
    A3        1.95355   0.00002   0.00015  -0.00020  -0.00005   1.95350
    A4        1.88656  -0.00010   0.00021  -0.00065  -0.00019   1.88637
    A5        1.87451   0.00006  -0.00076   0.00110  -0.00005   1.87445
    A6        1.88869  -0.00006  -0.00013   0.00010   0.00000   1.88869
    A7        1.96532  -0.00032   0.00006  -0.00142  -0.00113   1.96419
    A8        1.91118   0.00005   0.00066  -0.00103  -0.00009   1.91109
    A9        1.91409   0.00017  -0.00044   0.00111   0.00049   1.91458
   A10        1.89017   0.00020  -0.00126   0.00026  -0.00103   1.88914
   A11        1.92209  -0.00001   0.00063   0.00106   0.00143   1.92351
   A12        1.85771  -0.00009   0.00036   0.00006   0.00039   1.85810
   A13        2.30459  -0.00007  -0.00342  -0.00169  -0.00480   2.29979
   A14        2.15251  -0.00028   0.00348  -0.00043   0.00331   2.15582
   A15        1.82469   0.00034  -0.00017   0.00128   0.00071   1.82540
   A16        1.92104  -0.00044  -0.00015  -0.00114  -0.00096   1.92009
   A17        2.22401   0.00026  -0.00115   0.00174   0.00002   2.22404
   A18        2.13767   0.00019   0.00106  -0.00081   0.00044   2.13810
   A19        1.91004   0.00018   0.00015  -0.00015   0.00002   1.91006
   A20        2.18263   0.00010  -0.00021   0.00103   0.00052   2.18315
   A21        2.19052  -0.00027   0.00005  -0.00090  -0.00057   2.18995
   A22        1.91847  -0.00041   0.00023  -0.00097  -0.00054   1.91793
   A23        2.16483   0.00012  -0.00069   0.00032  -0.00043   2.16440
   A24        2.19983   0.00030   0.00046   0.00074   0.00102   2.20085
   A25        1.85045   0.00035  -0.00015   0.00132   0.00085   1.85129
   A26        2.20886  -0.00050  -0.00267   0.00044  -0.00272   2.20614
   A27        2.21254   0.00020   0.00285  -0.00210   0.00166   2.21421
   A28        1.93989   0.00009   0.00018  -0.00018   0.00014   1.94003
   A29        1.91632  -0.00011  -0.00019   0.00020  -0.00004   1.91628
   A30        1.95237  -0.00001   0.00065  -0.00101  -0.00011   1.95226
   A31        1.88699  -0.00003  -0.00001  -0.00011  -0.00003   1.88696
   A32        1.88847  -0.00001  -0.00008  -0.00022  -0.00025   1.88822
   A33        1.87754   0.00007  -0.00059   0.00139   0.00028   1.87782
   A34        1.97650  -0.00051   0.00150  -0.00090   0.00086   1.97736
   A35        1.90615   0.00007  -0.00035  -0.00068  -0.00093   1.90522
   A36        1.91364   0.00026  -0.00041   0.00103   0.00042   1.91406
   A37        1.88790   0.00029   0.00007   0.00060   0.00050   1.88840
   A38        1.91936   0.00001  -0.00078   0.00003  -0.00076   1.91860
   A39        1.85620  -0.00010  -0.00012  -0.00004  -0.00015   1.85605
   A40        2.29749  -0.00046  -0.00029  -0.00195  -0.00195   2.29554
   A41        2.16101  -0.00016  -0.00012   0.00098   0.00087   2.16189
   A42        1.82377   0.00062   0.00035   0.00122   0.00119   1.82495
   A43        1.92187  -0.00056  -0.00097  -0.00070  -0.00134   1.92053
   A44        2.22861   0.00004   0.00131   0.00153   0.00229   2.23091
   A45        2.13264   0.00051  -0.00017  -0.00090  -0.00089   2.13175
   A46        1.91197  -0.00011   0.00017  -0.00068  -0.00031   1.91166
   A47        2.18272   0.00026  -0.00087   0.00143   0.00013   2.18285
   A48        2.18850  -0.00015   0.00070  -0.00075   0.00018   2.18868
   A49        1.91801  -0.00054   0.00054  -0.00088  -0.00016   1.91785
   A50        2.16277   0.00020  -0.00117  -0.00032  -0.00138   2.16139
   A51        2.20234   0.00035   0.00069   0.00127   0.00160   2.20394
   A52        1.84901   0.00060  -0.00026   0.00116   0.00062   1.84963
   A53        2.15971  -0.00011  -0.00428  -0.00313  -0.00715   2.15257
   A54        2.27223  -0.00047   0.00501   0.00245   0.00725   2.27948
   A55        1.94620   0.00005  -0.00038   0.00022  -0.00023   1.94597
   A56        1.94668   0.00001  -0.00019   0.00004  -0.00017   1.94651
   A57        1.91634   0.00000   0.00007  -0.00016   0.00000   1.91634
   A58        1.89855  -0.00001   0.00008  -0.00019  -0.00008   1.89847
   A59        1.87608  -0.00003   0.00029  -0.00007   0.00025   1.87632
   A60        1.87735  -0.00002   0.00017   0.00014   0.00027   1.87763
   A61        1.97147   0.00012  -0.00019   0.00159   0.00103   1.97250
   A62        1.90969  -0.00003  -0.00030  -0.00035  -0.00059   1.90911
   A63        1.90936  -0.00002  -0.00013  -0.00015  -0.00027   1.90909
   A64        1.90679  -0.00004   0.00037  -0.00059  -0.00007   1.90671
   A65        1.90682  -0.00005   0.00007  -0.00050  -0.00032   1.90650
   A66        1.85615   0.00001   0.00022  -0.00009   0.00017   1.85631
   A67        2.30636  -0.00006  -0.00045   0.00174   0.00088   2.30724
   A68        2.15178   0.00009   0.00038  -0.00148  -0.00077   2.15101
   A69        1.82503  -0.00003   0.00007  -0.00026  -0.00011   1.82492
   A70        1.91853   0.00007  -0.00001   0.00012   0.00005   1.91857
   A71        2.23155  -0.00010  -0.00014  -0.00017  -0.00025   2.23130
   A72        2.13301   0.00003   0.00018   0.00007   0.00024   2.13324
   A73        1.91204   0.00014  -0.00031   0.00040  -0.00002   1.91202
   A74        2.18427  -0.00007   0.00008  -0.00034  -0.00017   2.18410
   A75        2.18687  -0.00008   0.00023  -0.00006   0.00019   2.18706
   A76        1.91761  -0.00003  -0.00028  -0.00007  -0.00030   1.91731
   A77        2.15790  -0.00002  -0.00068   0.00018  -0.00057   2.15733
   A78        2.20767   0.00005   0.00095  -0.00010   0.00086   2.20853
   A79        1.85157  -0.00015   0.00053  -0.00019   0.00037   1.85194
   A80        2.06596   0.00068   0.00829   0.00778   0.01390   2.07986
   A81        2.36453  -0.00052  -0.00857  -0.00733  -0.01389   2.35064
   A82        1.92492  -0.00059   0.00422  -0.00146   0.00214   1.92705
   A83        2.22488   0.00087   0.01584   0.00587   0.01890   2.24377
   A84        2.13204  -0.00024  -0.01648  -0.00315  -0.01973   2.11231
   A85        1.88230   0.00042   0.00275   0.00100   0.00272   1.88502
   A86        1.92965  -0.00073  -0.00033   0.00104   0.00063   1.93029
   A87        1.89121   0.00066   0.01436   0.01212   0.02291   1.91412
   A88        1.95801   0.00009   0.00962   0.01359   0.01922   1.97723
   A89        1.79652  -0.00025  -0.00043  -0.00384  -0.00303   1.79349
   A90        1.99848  -0.00009  -0.02437  -0.02300  -0.04054   1.95794
    D1        3.12000   0.00003   0.00291  -0.00230   0.00134   3.12134
    D2        1.01604  -0.00005   0.00401  -0.00098   0.00344   1.01949
    D3       -1.01640  -0.00007   0.00345  -0.00111   0.00275  -1.01365
    D4        1.03233   0.00011   0.00234  -0.00126   0.00142   1.03375
    D5       -1.07163   0.00003   0.00344   0.00005   0.00352  -1.06811
    D6       -3.10407   0.00001   0.00287  -0.00007   0.00282  -3.10125
    D7       -1.08233   0.00004   0.00215  -0.00144   0.00101  -1.08132
    D8        3.09690  -0.00004   0.00325  -0.00013   0.00311   3.10001
    D9        1.06445  -0.00006   0.00268  -0.00025   0.00242   1.06688
   D10       -1.86925   0.00014   0.01485   0.02967   0.03578  -1.83347
   D11        1.20638   0.00003   0.01248   0.00982   0.01947   1.22585
   D12        0.24673   0.00014   0.01485   0.02765   0.03425   0.28098
   D13       -2.96082   0.00003   0.01248   0.00780   0.01794  -2.94289
   D14        2.27163   0.00014   0.01491   0.02846   0.03491   2.30653
   D15       -0.93593   0.00003   0.01254   0.00861   0.01860  -0.91733
   D16        3.07348  -0.00001  -0.00622   0.00577  -0.00230   3.07118
   D17       -0.10041   0.00006  -0.01543  -0.00163  -0.01654  -0.11694
   D18       -0.01119   0.00010  -0.00431   0.02293   0.01163   0.00044
   D19        3.09811   0.00017  -0.01352   0.01553  -0.00261   3.09550
   D20       -3.07832  -0.00034   0.00758  -0.00880   0.00157  -3.07675
   D21        0.06478   0.00004   0.00599   0.00351   0.00853   0.07331
   D22        0.01268  -0.00043   0.00561  -0.02411  -0.01121   0.00147
   D23       -3.12741  -0.00005   0.00402  -0.01179  -0.00425  -3.13166
   D24        0.00571   0.00028   0.00147  -0.01355  -0.00789  -0.00218
   D25       -2.98266  -0.00002   0.00087  -0.01111  -0.00672  -2.98939
   D26       -3.10549   0.00021   0.01017  -0.00664   0.00552  -3.09996
   D27        0.18933  -0.00010   0.00957  -0.00420   0.00669   0.19602
   D28       -0.00973   0.00064  -0.00499   0.01679   0.00678  -0.00294
   D29       -3.14047   0.00027  -0.00510   0.00753   0.00009  -3.14038
   D30        3.13036   0.00025  -0.00338   0.00441  -0.00021   3.13015
   D31       -0.00038  -0.00011  -0.00349  -0.00486  -0.00691  -0.00729
   D32        0.00250  -0.00056   0.00215  -0.00210   0.00060   0.00310
   D33        2.99045  -0.00033   0.00213  -0.00425  -0.00108   2.98937
   D34        3.13297  -0.00018   0.00225   0.00739   0.00746   3.14043
   D35       -0.16226   0.00004   0.00223   0.00524   0.00577  -0.15649
   D36        0.94920   0.00032  -0.03925  -0.04471  -0.07055   0.87865
   D37        3.09575   0.00025  -0.02574  -0.02656  -0.04440   3.05136
   D38       -0.98407   0.00009  -0.04668  -0.04646  -0.07935  -1.06341
   D39       -2.00823  -0.00004  -0.03958  -0.04213  -0.06895  -2.07718
   D40        0.13832  -0.00011  -0.02606  -0.02399  -0.04280   0.09552
   D41        2.34169  -0.00026  -0.04701  -0.04388  -0.07775   2.26394
   D42       -1.04099  -0.00011  -0.00452   0.00114  -0.00363  -1.04462
   D43        1.06392  -0.00003  -0.00368   0.00083  -0.00309   1.06084
   D44        3.09141   0.00004  -0.00426   0.00097  -0.00356   3.08785
   D45       -3.12799  -0.00006  -0.00449   0.00126  -0.00366  -3.13165
   D46       -1.02308   0.00003  -0.00366   0.00095  -0.00312  -1.02619
   D47        1.00441   0.00009  -0.00423   0.00109  -0.00359   1.00082
   D48        1.07206  -0.00007  -0.00404   0.00003  -0.00391   1.06814
   D49       -3.10621   0.00002  -0.00320  -0.00028  -0.00338  -3.10959
   D50       -1.07873   0.00008  -0.00378  -0.00014  -0.00385  -1.08257
   D51        1.71332  -0.00008  -0.02479  -0.02753  -0.04424   1.66908
   D52       -1.37469  -0.00014  -0.02306  -0.03478  -0.04758  -1.42226
   D53       -0.40191  -0.00005  -0.02536  -0.02652  -0.04397  -0.44588
   D54        2.79326  -0.00011  -0.02363  -0.03376  -0.04730   2.74597
   D55       -2.42223  -0.00010  -0.02484  -0.02682  -0.04366  -2.46589
   D56        0.77294  -0.00016  -0.02311  -0.03406  -0.04699   0.72595
   D57       -3.10444   0.00036  -0.00184  -0.00252  -0.00361  -3.10805
   D58        0.02499  -0.00023   0.01211  -0.00996   0.00510   0.03009
   D59       -0.00882   0.00040  -0.00333   0.00371  -0.00074  -0.00956
   D60        3.12060  -0.00019   0.01062  -0.00373   0.00798   3.12858
   D61        3.09929   0.00016  -0.00097   0.00557   0.00294   3.10223
   D62       -0.04382  -0.00007   0.00392   0.00415   0.00681  -0.03701
   D63       -0.00095   0.00014   0.00038   0.00006   0.00045  -0.00050
   D64        3.13913  -0.00009   0.00527  -0.00135   0.00431  -3.13974
   D65        0.01537  -0.00079   0.00508  -0.00613   0.00077   0.01614
   D66        3.09176  -0.00051   0.01191   0.00118   0.01263   3.10439
   D67       -3.11485  -0.00024  -0.00795   0.00081  -0.00738  -3.12223
   D68       -0.03846   0.00005  -0.00112   0.00811   0.00447  -0.03398
   D69        0.01083  -0.00066   0.00287  -0.00400   0.00003   0.01086
   D70        3.14107  -0.00011   0.00724   0.00191   0.00853  -3.13358
   D71       -3.12924  -0.00043  -0.00203  -0.00258  -0.00386  -3.13310
   D72        0.00100   0.00012   0.00233   0.00333   0.00465   0.00565
   D73       -0.01578   0.00087  -0.00478   0.00608  -0.00048  -0.01626
   D74       -3.08639   0.00053  -0.01164  -0.00157  -0.01276  -3.09914
   D75        3.13749   0.00031  -0.00924   0.00002  -0.00922   3.12827
   D76        0.06688  -0.00002  -0.01610  -0.00764  -0.02150   0.04538
   D77       -0.33744  -0.00043   0.06820   0.07728   0.12235  -0.21509
   D78       -2.46657   0.00014   0.06069   0.06667   0.10716  -2.35941
   D79        1.65958   0.00036   0.08519   0.08955   0.14784   1.80742
   D80        2.72205  -0.00003   0.07640   0.08634   0.13689   2.85894
   D81        0.59293   0.00055   0.06889   0.07574   0.12169   0.71462
   D82       -1.56411   0.00077   0.09339   0.09861   0.16237  -1.40174
   D83       -1.06499  -0.00001   0.00046  -0.00104  -0.00025  -1.06524
   D84        3.09001  -0.00002   0.00033  -0.00111  -0.00043   3.08958
   D85        1.06299  -0.00001   0.00031  -0.00071  -0.00015   1.06285
   D86        1.06147   0.00002   0.00015  -0.00109  -0.00064   1.06083
   D87       -1.06671   0.00001   0.00003  -0.00116  -0.00082  -1.06753
   D88       -3.09373   0.00002   0.00001  -0.00077  -0.00054  -3.09426
   D89        3.14078   0.00000   0.00028  -0.00099  -0.00041   3.14037
   D90        1.01259  -0.00001   0.00016  -0.00105  -0.00059   1.01201
   D91       -1.01442   0.00000   0.00014  -0.00066  -0.00031  -1.01473
   D92        0.05021  -0.00001   0.00166   0.00422   0.00462   0.05483
   D93       -3.09409   0.00000   0.00019   0.00454   0.00335  -3.09073
   D94        2.18002   0.00001   0.00141   0.00442   0.00452   2.18454
   D95       -0.96427   0.00002  -0.00007   0.00473   0.00325  -0.96102
   D96       -2.07921  -0.00003   0.00191   0.00370   0.00450  -2.07471
   D97        1.05968  -0.00002   0.00044   0.00401   0.00323   1.06291
   D98        3.13964   0.00006  -0.00173   0.00281   0.00025   3.13989
   D99        0.01329   0.00002  -0.00388   0.00154  -0.00278   0.01051
   D100       0.00039   0.00005  -0.00045   0.00254   0.00135   0.00173
   D101      -3.12597   0.00001  -0.00261   0.00127  -0.00168  -3.12765
   D102      -3.14131   0.00002   0.00117  -0.00187  -0.00014  -3.14145
   D103      -0.00175  -0.00001   0.00000  -0.00059  -0.00040  -0.00214
   D104      -0.00178   0.00003   0.00004  -0.00162  -0.00111  -0.00289
   D105       3.13778   0.00000  -0.00113  -0.00034  -0.00137   3.13641
   D106       0.00114  -0.00011   0.00070  -0.00256  -0.00110   0.00003
   D107       3.09941  -0.00003   0.00497   0.00226   0.00669   3.10610
   D108       3.12851  -0.00008   0.00271  -0.00137   0.00171   3.13023
   D109      -0.05640   0.00000   0.00698   0.00345   0.00951  -0.04689
   D110       0.00261  -0.00011   0.00041   0.00007   0.00046   0.00307
   D111       3.14021  -0.00003  -0.00107   0.00046  -0.00071   3.13950
   D112      -3.13695  -0.00008   0.00158  -0.00121   0.00072  -3.13623
   D113       0.00066   0.00000   0.00010  -0.00083  -0.00045   0.00021
   D114      -0.00227   0.00013  -0.00067   0.00149   0.00038  -0.00189
   D115      -3.08949  -0.00002  -0.00683  -0.00519  -0.01036  -3.09984
   D116      -3.13973   0.00005   0.00086   0.00109   0.00160  -3.13813
   D117       0.05623  -0.00009  -0.00530  -0.00560  -0.00913   0.04710
   D118      -1.15073   0.00003  -0.00393   0.00443  -0.00051  -1.15124
   D119       0.95117   0.00011   0.00585   0.01559   0.01667   0.96784
   D120       2.99043  -0.00021  -0.00456   0.00455  -0.00159   2.98883
   D121       1.93149   0.00016   0.00251   0.01147   0.01085   1.94234
   D122      -2.24980   0.00025   0.01229   0.02264   0.02804  -2.22176
   D123      -0.21055  -0.00007   0.00188   0.01160   0.00977  -0.20077
   D124      -1.51987   0.00139   0.07169   0.06243   0.11527  -1.40460
   D125       2.77276   0.00077   0.06315   0.05825   0.10434   2.87710
   D126       0.64282   0.00088   0.06527   0.05691   0.10480   0.74762
   D127       1.68323   0.00047   0.01782   0.03392   0.04145   1.72469
   D128      -0.30732  -0.00014   0.00928   0.02974   0.03052  -0.27680
   D129      -2.43726  -0.00004   0.01140   0.02840   0.03098  -2.40628
         Item               Value     Threshold  Converged?
 Maximum Force            0.002357     0.000450     NO 
 RMS     Force            0.000416     0.000300     NO 
 Maximum Displacement     0.468547     0.001800     NO 
 RMS     Displacement     0.081379     0.001200     NO 
 Predicted change in Energy=-3.679158D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648145    3.075851
      2          6           0       -3.223103   -3.158827    1.619156
      3          6           0       -1.954162   -2.675297    0.976406
      4          6           0       -1.717092   -1.701378    0.020384
      5          7           0       -0.679576   -3.123470    1.347180
      6          6           0        0.265671   -2.439796    0.639775
      7          7           0       -0.329965   -1.557987   -0.188781
      8          6           0       -2.046019    4.208514    2.700644
      9          6           0       -2.539335    3.897042    1.263081
     10          6           0       -1.503726    3.213155    0.414168
     11          6           0       -1.283038    1.875528    0.135911
     12          7           0       -0.469424    3.886246   -0.249156
     13          6           0        0.326144    2.981725   -0.889863
     14          7           0       -0.145307    1.734114   -0.690690
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.729670   -0.070521    1.018907
     17          6           0        4.616764   -0.192905    0.012621
     18          6           0        3.249033    0.003332    0.109636
     19          7           0        4.826334   -0.562090   -1.325686
     20          6           0        3.632371   -0.585342   -1.985174
     21          7           0        2.636491   -0.243028   -1.141995
     22          1           0       -4.329998   -3.008361    3.493475
     23          1           0       -3.390828   -1.553921    3.113804
     24          1           0       -2.579746   -3.008734    3.727381
     25          1           0       -4.066785   -2.811765    1.015097
     26          1           0       -3.261045   -4.255174    1.605343
     27          1           0       -2.448194   -1.142098   -0.540227
     28          1           0       -0.492828   -3.849338    2.030060
     29          1           0        1.326689   -2.599494    0.740606
     30          1           0       -1.761742    3.291953    3.228206
     31          1           0       -2.845080    4.694921    3.269629
     32          1           0       -1.182560    4.883835    2.698432
     33          1           0       -3.419251    3.248176    1.317870
     34          1           0       -2.868943    4.823919    0.776768
     35          1           0       -1.854753    1.028804    0.472295
     36          1           0       -0.334356    4.891096   -0.249259
     37          1           0        1.195936    3.250039   -1.466215
     38          1           0        4.704801    1.244379    2.449732
     39          1           0        4.551744   -0.492658    2.825276
     40          1           0        6.075238    0.354115    3.122254
     41          1           0        6.291819   -1.014869    1.054271
     42          1           0        6.438904    0.699715    0.682795
     43          1           0        2.684283    0.308459    0.976084
     44          1           0        5.728544   -0.776347   -1.738127
     45          1           0        3.531594   -0.838955   -3.028748
     46          8           0       -0.028448   -0.206872   -3.211498
     47          1           0        0.273536   -0.812383   -3.914914
     48          1           0       -0.728599    0.385539   -3.549082
     49         12           0        0.591868   -0.095087   -1.303541
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552002   0.000000
     3  C    2.540363   1.502378   0.000000
     4  C    3.607150   2.635963   1.385171   0.000000
     5  N    3.244886   2.558271   1.401037   2.204353   0.000000
     6  C    4.393120   3.694283   2.257529   2.204598   1.364303
     7  N    4.601596   3.768497   2.289991   1.410118   2.220842
     8  C    6.996093   7.538757   7.097061   6.497601   7.580040
     9  C    6.843933   7.097860   6.604562   5.793331   7.263151
    10  C    6.706387   6.708980   5.932358   4.934899   6.457751
    11  C    5.789801   5.595409   4.676200   3.604998   5.178930
    12  N    7.889862   7.791430   6.838149   5.731567   7.192257
    13  C    7.822343   7.523211   6.378451   5.189876   6.579455
    14  N    6.624313   6.224876   5.049165   3.844312   5.294759
    15  C    9.117431   9.158947   7.900846   7.613912   6.902740
    16  C    9.692161   9.489472   8.113442   7.688368   7.106806
    17  C    8.912193   8.534704   7.090009   6.511012   6.198425
    18  C    7.734901   7.359786   5.916045   5.251324   5.171303
    19  N    9.546632   8.955923   7.465948   6.776894   6.634750
    20  C    8.893905   8.161589   6.659445   5.821043   6.011619
    21  N    7.734575   7.103568   5.610494   4.736200   5.048686
    22  H    1.094842   2.181956   3.477236   4.538485   4.236203
    23  H    1.094902   2.199507   2.808908   3.520282   3.596572
    24  H    1.096212   2.209310   2.840845   4.024324   3.047813
    25  H    2.177013   1.094138   2.117379   2.782709   3.417693
    26  H    2.181765   1.097090   2.144648   3.379018   2.830439
    27  H    4.027446   3.054605   2.212451   1.077771   3.258243
    28  H    3.301005   2.846059   2.150363   3.186119   1.013945
    29  H    5.258166   4.667474   3.290187   3.254218   2.160459
    30  H    6.159577   6.807142   6.380885   5.935105   6.772517
    31  H    7.365381   8.034197   7.769988   7.262410   8.337413
    32  H    7.856235   8.367381   7.791098   7.129004   8.136080
    33  H    6.152912   6.417082   6.111515   5.392486   6.935744
    34  H    7.834733   8.034880   7.557441   6.669212   8.263153
    35  H    4.757909   4.552354   3.739568   2.770753   4.403163
    36  H    8.786246   8.754261   7.834304   6.741319   8.179306
    37  H    8.740520   8.373828   7.141367   5.933990   7.214870
    38  H    8.998660   9.106577   7.866152   7.471274   7.020345
    39  H    8.227289   8.307312   7.106972   6.973287   6.039259
    40  H    9.924560  10.052821   8.846088   8.635222   7.802051
    41  H   10.018978   9.769820   8.411854   8.104497   7.289193
    42  H   10.650280  10.446028   9.050993   8.527854   8.107460
    43  H    7.069452   6.879885   5.515249   4.932029   4.819896
    44  H   10.474746   9.852895   8.366521   7.706201   7.489466
    45  H    9.400406   8.521193   7.036115   6.131042   6.488582
    46  O    7.533373   6.500390   5.228769   3.940828   5.450877
    47  H    8.100612   6.954007   5.688418   4.498831   5.825734
    48  H    7.755336   6.745054   5.599174   4.251285   6.024029
    49  Mg   6.442545   5.699356   4.282279   3.108737   4.220663
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348656   0.000000
     8  C    7.334243   6.674291   0.000000
     9  C    6.957879   6.061895   1.551439   0.000000
    10  C    5.927692   4.950260   2.552017   1.503609   0.000000
    11  C    4.612418   3.578101   3.550045   2.633498   1.383971
    12  N    6.430347   5.446354   3.360183   2.563496   1.401011
    13  C    5.633501   4.640149   4.474809   3.699182   2.258868
    14  N    4.400065   3.335258   4.608308   3.771849   2.292068
    15  C    5.935504   6.413948   8.270325   8.647007   7.615066
    16  C    5.967621   6.355332   9.033257   9.174836   7.966823
    17  C    4.936989   5.135576   8.425594   8.336730   7.015903
    18  C    3.892349   3.916120   7.241164   7.070828   5.743207
    19  N    5.309281   5.373246   9.284354   8.991031   7.572928
    20  C    4.654463   4.457933   8.785332   8.290529   6.823849
    21  N    3.690702   3.381951   7.517181   7.050798   5.613221
    22  H    5.439397   5.626976   7.611072   7.474337   7.495146
    23  H    4.502841   4.502885   5.931684   5.819210   5.794325
    24  H    4.237145   4.743681   7.309427   7.332404   7.130716
    25  H    4.364561   4.121299   7.497258   6.884961   6.574956
    26  H    4.082357   4.368630   8.620323   8.191253   7.764213
    27  H    3.231329   2.187093   6.268496   5.352865   4.557535
    28  H    2.120146   3.193755   8.233533   8.048780   7.315179
    29  H    1.077697   2.166333   7.846393   7.577869   6.473385
    30  H    6.607823   6.103090   1.095088   2.198294   2.826940
    31  H    8.215662   7.575307   1.094913   2.180900   3.485472
    32  H    7.744095   7.110555   1.096186   2.207902   2.848189
    33  H    6.811130   5.908714   2.172574   1.094660   2.118287
    34  H    7.912404   6.935952   2.181106   1.097381   2.142395
    35  H    4.068837   3.074653   3.887503   3.052996   2.213140
    36  H    7.408940   6.449368   3.478165   2.852586   2.150127
    37  H    6.137982   5.203588   5.365787   4.671180   3.290195
    38  H    6.046071   6.337498   7.377170   7.805272   6.823886
    39  H    5.190201   5.835285   8.102286   8.484887   7.497681
    40  H    6.907946   7.459605   8.999387   9.498406   8.540992
    41  H    6.206182   6.759303   9.975662  10.107411   8.891370
    42  H    6.925835   7.188494   9.400920   9.548214   8.335161
    43  H    3.676370   3.731785   6.368697   6.344011   5.127615
    44  H    6.185828   6.302139  10.246724   9.960202   8.535469
    45  H    5.165947   4.847066   9.455825   8.815080   7.323094
    46  O    4.461475   3.324642   7.649814   6.570276   5.197931
    47  H    4.836707   3.847624   8.622955   7.543379   6.172890
    48  H    5.149526   3.902285   7.443776   6.226261   4.929867
    49  Mg   3.062768   2.057315   6.443053   5.685866   4.276273
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203004   0.000000
    13  C    2.205754   1.364402   0.000000
    14  N    1.413400   2.220737   1.348506   0.000000
    15  C    7.085951   7.256750   6.509554   6.383277   0.000000
    16  C    7.331089   7.462758   6.492896   6.379247   1.543470
    17  C    6.253102   6.525129   5.413148   5.185111   2.542709
    18  C    4.903619   5.388198   4.291049   3.893286   3.065396
    19  N    6.738150   6.999404   5.744586   5.512984   3.874912
    20  C    5.892039   6.311384   4.985459   4.618053   4.778264
    21  N    4.635087   5.243546   3.974960   3.442553   4.447485
    22  H    6.664051   8.743393   8.762102   7.583531  10.161608
    23  H    5.007170   7.031324   7.100515   5.984877   8.836394
    24  H    6.199688   8.234504   8.102391   6.923904   8.568596
    25  H    5.522040   7.707314   7.516064   6.241210   9.896502
    26  H    6.607363   8.804261   8.453796   7.131000   9.658826
    27  H    3.304667   5.411515   4.982481   3.687618   8.353350
    28  H    6.081639   8.064405   7.473961   6.220787   7.065683
    29  H    5.215569   6.802240   5.899960   4.795367   5.135248
    30  H    3.434778   3.757036   4.627526   4.516356   7.651150
    31  H    4.495458   4.321984   5.503915   5.633762   9.238159
    32  H    3.953039   3.192495   4.332444   4.741601   7.895957
    33  H    2.800820   3.400615   4.355808   4.128608   9.209384
    34  H    3.408636   2.772984   4.047212   4.372473   9.430837
    35  H    1.075618   3.256470   3.228883   2.184536   7.386553
    36  H    3.184651   1.013887   2.119512   3.193295   7.707052
    37  H    3.255980   2.158568   1.077364   2.167580   6.347713
    38  H    6.450297   6.405940   5.774418   5.798763   1.097001
    39  H    6.847311   7.337510   6.612812   6.275573   1.097113
    40  H    8.085615   8.165473   7.486888   7.425505   1.094254
    41  H    8.159427   8.451879   7.439200   7.213764   2.172074
    42  H    7.830070   7.664692   6.711680   6.805019   2.172127
    43  H    4.347555   4.924189   4.023546   3.580113   2.931568
    44  H    7.727014   7.897570   6.635403   6.473150   4.334265
    45  H    6.369000   6.786883   5.426539   5.060316   5.829400
    46  O    4.137093   5.071838   3.960161   3.183639   7.729204
    47  H    5.104604   6.005571   4.852727   4.129855   8.127284
    48  H    4.013308   4.817845   3.863174   3.213921   8.443384
    49  Mg   3.077437   4.253126   3.115848   2.065186   5.966695
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505374   0.000000
    18  C    2.643064   1.385139   0.000000
    19  N    2.560229   1.404024   2.206293   0.000000
    20  C    3.699758   2.261464   2.209460   1.364189   0.000000
    21  N    3.777171   2.292844   1.415091   2.220575   1.349039
    22  H   10.768069  10.004384   8.829631  10.632354   9.964233
    23  H    9.474839   8.694322   7.452371   9.392260   8.732872
    24  H    9.220375   8.574269   7.492349   9.293523   8.780462
    25  H   10.172756   9.125098   7.890870   9.467199   8.557779
    26  H    9.934193   9.005480   7.921687   9.361383   8.595270
    27  H    8.393846   7.149843   5.847456   7.339762   6.274641
    28  H    7.349923   6.599053   5.703738   7.096514   6.617631
    29  H    5.085214   4.140801   3.296701   4.546217   4.099128
    30  H    8.503440   7.947928   6.756358   8.887875   8.444477
    31  H   10.064866   9.496213   8.314733  10.373219   9.871753
    32  H    8.668643   8.162048   7.082386   9.053089   8.662079
    33  H    9.736831   8.838679   7.513645   9.460242   8.679362
    34  H    9.896986   9.043686   7.817465   9.625315   8.896938
    35  H    7.683149   6.601849   5.218405   7.099338   6.225202
    36  H    7.937147   7.101354   6.071220   7.584764   6.981382
    37  H    6.144648   5.073744   4.152062   5.266105   4.573366
    38  H    2.196948   2.830733   3.022500   4.187109   4.915931
    39  H    2.197425   2.829330   3.052501   4.160613   4.898394
    40  H    2.173430   3.477958   4.145642   4.709922   5.738989
    41  H    1.099570   2.136930   3.344789   2.831404   4.061451
    42  H    1.099658   2.136843   3.314926   2.868193   4.079958
    43  H    3.069176   2.216779   1.078321   3.262573   3.235243
    44  H    2.845949   2.154432   3.189059   1.014888   2.119306
    45  H    4.669641   3.293159   3.261708   2.157180   1.078667
    46  O    7.146387   5.654480   4.670760   5.220285   3.879266
    47  H    7.393400   5.888372   5.071093   5.243541   3.880363
    48  H    7.923621   6.449282   5.417920   6.057951   4.733548
    49  Mg   5.638385   4.235757   3.011193   4.260197   3.154303
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.812867   0.000000
    23  H    7.493920   1.772452   0.000000
    24  H    7.653044   1.765813   1.775053   0.000000
    25  H    7.495689   2.500058   2.538436   3.099446   0.000000
    26  H    7.643697   2.502448   3.096621   2.553590   1.755288
    27  H    5.198507   4.826476   3.796063   4.659840   2.797616
    28  H    5.732368   4.191981   3.852512   2.818287   3.857445
    29  H    3.288267   6.304250   5.383332   4.934424   5.404624
    30  H    7.137171   6.808837   5.113659   6.373144   6.889589
    31  H    8.596127   7.848289   6.274564   7.721803   7.932579
    32  H    7.457798   8.533769   6.818627   8.081058   8.388958
    33  H    7.410226   6.686328   5.127019   6.757177   6.101955
    34  H    7.724339   8.417826   6.812558   8.374975   7.732742
    35  H    4.939105   5.617212   4.000946   5.236690   4.465164
    36  H    5.998512   9.611172   7.886092   9.124842   8.652380
    37  H    3.792339   9.710924   8.068025   8.966686   8.402298
    38  H    4.403498  10.040059   8.591315   8.531470   9.769913
    39  H    4.412454   9.255301   8.018353   7.615943   9.106813
    40  H    5.510479  10.941343   9.656453   9.305035  10.831599
    41  H    4.333676  11.079112   9.913925   9.477641  10.513375
    42  H    4.321686  11.731112  10.373636  10.215583  11.081986
    43  H    2.189219   8.157125   6.704125   6.803191   7.437354
    44  H    3.193837  11.555337  10.358996  10.192301  10.376494
    45  H    2.171675  10.442717   9.282351   9.364918   8.830629
    46  O    3.374322   8.444426   7.289005   7.906174   6.399823
    47  H    3.687384   8.994391   7.961176   8.448068   6.865925
    48  H    4.184853   8.607336   7.432564   8.239827   6.495996
    49  Mg   2.056324   7.464804   6.123970   6.622587   5.870219
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.867226   0.000000
    28  H    2.829861   4.214141   0.000000
    29  H    4.953418   4.244324   2.556452   0.000000
    30  H    7.863886   5.859446   7.351445   7.101811   0.000000
    31  H    9.113017   6.981642   8.948408   8.775427   1.773036
    32  H    9.435911   6.957198   8.785827   8.132013   1.774880
    33  H    7.510521   4.865181   7.710116   7.553306   2.529552
    34  H    9.125251   6.124122   9.079761   8.527116   3.095539
    35  H    5.584073   2.467831   5.298844   4.833023   3.567287
    36  H    9.780557   6.399407   9.034135   7.736139   4.085027
    37  H    9.253506   5.781697   8.091788   6.253335   5.548622
    38  H    9.716624   8.111749   7.289542   5.395194   6.827501
    39  H    8.756965   7.794070   6.111250   4.380136   7.371956
    40  H   10.522012   9.396878   7.874097   6.078221   8.370208
    41  H   10.102498   8.885181   7.417399   5.221297   9.388001
    42  H   10.931195   9.157979   8.399876   6.084642   8.969359
    43  H    7.521279   5.544875   5.337807   3.217873   5.808651
    44  H   10.202634   8.272109   7.896073   5.370690   9.865085
    45  H    8.904229   6.484019   7.130913   4.708410   9.177868
    46  O    7.073923   3.723642   6.399777   4.814578   7.530994
    47  H    7.404006   4.347993   6.719608   5.096741   8.485994
    48  H    7.383603   3.787333   7.008324   5.615697   7.446224
    49  Mg   6.372823   3.304673   5.136523   3.315201   6.127663
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768029   0.000000
    33  H    2.496418   3.095822   0.000000
    34  H    2.496310   2.557395   1.754593   0.000000
    35  H    4.716592   4.502087   2.843987   3.940074   0.000000
    36  H    4.327215   3.067309   3.830359   2.735210   4.213020
    37  H    6.391066   5.066638   5.389906   4.902175   4.242453
    38  H    8.341414   6.925930   8.443728   8.542454   6.854523
    39  H    9.045520   7.861616   8.933245   9.355692   6.992465
    40  H    9.921512   8.565840  10.088444  10.270288   8.388221
    41  H   10.999657   9.662521  10.608860  10.866831   8.419141
    42  H   10.432916   8.925041  10.202019  10.181056   8.302852
    43  H    7.421271   6.233219   6.783206   7.160127   4.623370
    44  H   11.336641   9.974170  10.450744  10.564301   8.102526
    45  H   10.533532   9.368786   9.160347   9.355050   6.690183
    46  O    8.600349   7.885084   6.629486   7.020224   4.293322
    47  H    9.574645   8.848924   7.583327   7.978406   5.212215
    48  H    8.339370   7.711820   6.254720   6.556925   4.225338
    49  Mg   7.461279   6.629785   5.842798   6.364081   3.225319
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.552615   0.000000
    38  H    6.780575   5.627562   0.000000
    39  H    7.893766   6.609548   1.783748   0.000000
    40  H    8.546004   7.297123   1.767188   1.768122   0.000000
    41  H    8.971388   7.107061   3.093564   2.537129   2.489494
    42  H    8.019566   6.213783   2.534924   3.094083   2.490512
    43  H    5.622651   4.102791   2.670221   2.747492   4.013316
    44  H    8.431808   6.068793   4.761255   4.721226   5.002144
    45  H    7.450141   4.961519   5.977494   5.952329   6.762275
    46  O    5.904043   4.061449   7.520593   7.583039   8.813972
    47  H    6.807072   4.832207   8.023410   7.989709   9.194684
    48  H    5.598598   4.030823   8.139117   8.323803   9.528899
    49  Mg   5.179905   3.403121   5.726906   5.734615   7.060934
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760519   0.000000
    43  H    3.843387   3.786328   0.000000
    44  H    2.858611   2.923052   4.220340   0.000000
    45  H    4.931615   4.959386   4.251255   2.548767   0.000000
    46  O    7.667817   7.603556   5.016007   5.969764   3.620335
    47  H    7.807275   7.838184   5.566853   5.873399   3.376528
    48  H    8.511068   8.329501   5.668406   6.806191   4.463113
    49  Mg   6.236563   6.226160   3.120535   5.199848   3.488791
                   46         47         48         49
    46  O    0.000000
    47  H    0.976029   0.000000
    48  H    0.977305   1.604096   0.000000
    49  Mg   2.009375   2.726741   2.648978   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.278904   -3.121948   -1.709097
      2          6           0        3.772218   -3.505858   -0.293260
      3          6           0        2.416798   -2.932333    0.008475
      4          6           0        2.019829   -1.876238    0.812078
      5          7           0        1.236922   -3.370126   -0.607263
      6          6           0        0.191911   -2.601855   -0.184139
      7          7           0        0.629627   -1.673581    0.690839
      8          6           0        3.224584    3.780195   -2.149702
      9          6           0        3.368952    3.573048   -0.618947
     10          6           0        2.138120    2.993462    0.021344
     11          6           0        1.796349    1.690676    0.339650
     12          7           0        1.015731    3.750299    0.382275
     13          6           0        0.054371    2.926426    0.890814
     14          7           0        0.497360    1.652767    0.895426
     15          6           0       -4.105417    0.111620   -3.250119
     16          6           0       -4.928285   -0.105080   -1.962397
     17          6           0       -4.075290   -0.178385   -0.724182
     18          6           0       -2.712543   -0.032904   -0.523277
     19          7           0       -4.595880   -0.429597    0.555334
     20          6           0       -3.581772   -0.435177    1.467785
     21          7           0       -2.407450   -0.194151    0.849093
     22          1           0        5.275445   -3.544186   -1.874327
     23          1           0        4.346838   -2.035278   -1.824610
     24          1           0        3.623626   -3.510036   -2.497563
     25          1           0        4.475616   -3.136355    0.458962
     26          1           0        3.752951   -4.597997   -0.190955
     27          1           0        2.633602   -1.295454    1.481078
     28          1           0        1.172334   -4.143637   -1.259638
     29          1           0       -0.826306   -2.736639   -0.510480
     30          1           0        3.021142    2.832504   -2.659319
     31          1           0        4.153079    4.193364   -2.557163
     32          1           0        2.416172    4.479613   -2.392413
     33          1           0        4.206401    2.895152   -0.425518
     34          1           0        3.626232    4.526231   -0.139892
     35          1           0        2.386998    0.801985    0.204314
     36          1           0        0.932900    4.755424    0.278208
     37          1           0       -0.908059    3.267843    1.234145
     38          1           0       -3.547468    1.055535   -3.216548
     39          1           0       -3.398816   -0.710389   -3.419448
     40          1           0       -4.774744    0.155478   -4.114682
     41          1           0       -5.513446   -1.031420   -2.054786
     42          1           0       -5.656465    0.711621   -1.852841
     43          1           0       -1.954567    0.182408   -1.259409
     44          1           0       -5.576675   -0.581378    0.767468
     45          1           0       -3.728840   -0.605045    2.522791
     46          8           0       -0.273030   -0.069730    3.459614
     47          1           0       -0.753355   -0.605751    4.118857
     48          1           0        0.361987    0.526659    3.902558
     49         12           0       -0.445740   -0.096299    1.457852
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2077274      0.1534306      0.1185399
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1770.4897171756 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12324 LenP2D=   47628.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.55D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999963    0.005193   -0.000098    0.006801 Ang=   0.98 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.399284853     A.U. after   11 cycles
            NFock= 11  Conv=0.87D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12324 LenP2D=   47628.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000633008    0.000232901   -0.000296640
      3        6          -0.000946191    0.001334059    0.000090678
      4        6          -0.000786520   -0.001766629   -0.001310794
      5        7           0.000884266    0.000207714    0.000027487
      6        6           0.000257698   -0.001961607    0.000639130
      7        7           0.001212019    0.002476411    0.000682199
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017318   -0.000375482   -0.000360750
     10        6          -0.000491406   -0.000640153    0.001219726
     11        6          -0.000724453    0.000337074   -0.001944668
     12        7           0.001513295   -0.000034968    0.000345851
     13        6          -0.000344354    0.002361066   -0.001642104
     14        7           0.000177698   -0.002961508    0.001938856
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000105491   -0.000007623    0.000185681
     17        6           0.000079592    0.000223186   -0.000019272
     18        6           0.000418387   -0.000308852   -0.000088818
     19        7          -0.000499264   -0.000098440   -0.000048951
     20        6           0.000767911    0.000436442   -0.000340839
     21        7          -0.001380652   -0.000364117    0.001179854
     22        1          -0.000193412    0.000039587   -0.000024662
     23        1          -0.000098425    0.000913481    0.000089034
     24        1           0.000672335   -0.000257535    0.000490790
     25        1          -0.000773114    0.000023843   -0.000446694
     26        1           0.000093458   -0.000846487   -0.000033946
     27        1          -0.000410585    0.000578552   -0.000257785
     28        1           0.000239305   -0.000277467    0.000291096
     29        1           0.000671782   -0.000312440   -0.000134111
     30        1           0.000166934   -0.000594916    0.000381696
     31        1          -0.000190884   -0.000023431    0.000078443
     32        1           0.000516384    0.000365058   -0.000074591
     33        1          -0.000749080   -0.000254767   -0.000025846
     34        1          -0.000059751    0.000538323   -0.000338688
     35        1          -0.000693128   -0.000821743    0.000780930
     36        1           0.000303585    0.000696014   -0.000110588
     37        1           0.000720932    0.000294710   -0.000847117
     38        1           0.000030909    0.000008059    0.000061658
     39        1           0.000042852    0.000013241    0.000023754
     40        1           0.000050622    0.000014055    0.000052626
     41        1           0.000031526   -0.000038659   -0.000058215
     42        1           0.000006007    0.000007663   -0.000018123
     43        1           0.000026766    0.000166911    0.000060998
     44        1           0.000039258   -0.000072687   -0.000003014
     45        1          -0.000020370    0.000013334   -0.000024181
     46        8           0.000936909    0.001524395    0.000079287
     47        1          -0.001116302   -0.001398716   -0.000532730
     48        1          -0.000287531    0.000402025   -0.001175613
     49       12          -0.000127369    0.000347554    0.001266010
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002961508 RMS     0.000725630

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002558802 RMS     0.000419484
 Search for a local minimum.
 Step number   9 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9
 DE= -4.16D-04 DEPred=-3.68D-04 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 4.46D-01 DXNew= 3.4847D+00 1.3391D+00
 Trust test= 1.13D+00 RLast= 4.46D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00169   0.00230   0.00230   0.00230   0.00691
     Eigenvalues ---    0.00720   0.00758   0.00968   0.01138   0.01379
     Eigenvalues ---    0.01395   0.01443   0.01567   0.01637   0.01703
     Eigenvalues ---    0.01827   0.01848   0.01871   0.01883   0.01931
     Eigenvalues ---    0.01946   0.02084   0.02104   0.02159   0.02198
     Eigenvalues ---    0.02273   0.02287   0.02296   0.02724   0.03157
     Eigenvalues ---    0.03946   0.04022   0.04241   0.05078   0.05253
     Eigenvalues ---    0.05311   0.05326   0.05354   0.05360   0.05400
     Eigenvalues ---    0.05547   0.05558   0.05572   0.06415   0.08047
     Eigenvalues ---    0.08739   0.09424   0.09457   0.09518   0.09645
     Eigenvalues ---    0.12166   0.12356   0.12830   0.12889   0.12927
     Eigenvalues ---    0.13302   0.14030   0.15973   0.15986   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16008   0.16019   0.16029   0.16081
     Eigenvalues ---    0.16472   0.17327   0.19559   0.20616   0.22043
     Eigenvalues ---    0.22591   0.22752   0.22785   0.23077   0.23388
     Eigenvalues ---    0.23575   0.23981   0.24792   0.24849   0.24961
     Eigenvalues ---    0.25501   0.27403   0.27658   0.28014   0.31821
     Eigenvalues ---    0.31972   0.32189   0.33709   0.33717   0.33771
     Eigenvalues ---    0.33803   0.33878   0.33967   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34108   0.34126   0.34223   0.34238
     Eigenvalues ---    0.34310   0.34636   0.35740   0.36124   0.36195
     Eigenvalues ---    0.36333   0.36356   0.36988   0.39305   0.39384
     Eigenvalues ---    0.40319   0.42775   0.42975   0.43086   0.45411
     Eigenvalues ---    0.45424   0.45517   0.45537   0.45578   0.46377
     Eigenvalues ---    0.49459   0.49554   0.49734   0.51149   0.53295
     Eigenvalues ---    0.54353   0.54776   0.565781000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6
 RFO step:  Lambda=-9.99385139D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44845   -0.09217   -0.92085    0.56457
 Iteration  1 RMS(Cart)=  0.05030404 RMS(Int)=  0.00081956
 Iteration  2 RMS(Cart)=  0.00154111 RMS(Int)=  0.00015968
 New curvilinear step failed, DQL= 1.14D-05 SP=-2.19D-02.
 ITry= 1 IFail=1 DXMaxC= 2.93D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04786585 RMS(Int)=  0.00074555
 Iteration  2 RMS(Cart)=  0.00140042 RMS(Int)=  0.00016049
 New curvilinear step failed, DQL= 9.46D-06 SP=-2.64D-02.
 ITry= 2 IFail=1 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04544648 RMS(Int)=  0.00067590
 Iteration  2 RMS(Cart)=  0.00126691 RMS(Int)=  0.00016137
 New curvilinear step failed, DQL= 7.75D-06 SP=-3.03D-02.
 ITry= 3 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04304910 RMS(Int)=  0.00061066
 Iteration  2 RMS(Cart)=  0.00114080 RMS(Int)=  0.00016229
 New curvilinear step failed, DQL= 6.30D-06 SP=-3.40D-02.
 ITry= 4 IFail=1 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04067758 RMS(Int)=  0.00054986
 Iteration  2 RMS(Cart)=  0.00102155 RMS(Int)=  0.00016319
 New curvilinear step failed, DQL= 5.06D-06 SP=-3.76D-02.
 ITry= 5 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03833680 RMS(Int)=  0.00049361
 Iteration  2 RMS(Cart)=  0.00090969 RMS(Int)=  0.00016406
 New curvilinear step failed, DQL= 4.02D-06 SP=-4.15D-02.
 ITry= 6 IFail=1 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03603271 RMS(Int)=  0.00044200
 Iteration  2 RMS(Cart)=  0.00080514 RMS(Int)=  0.00016486
 New curvilinear step failed, DQL= 3.16D-06 SP=-4.56D-02.
 ITry= 7 IFail=1 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03377282 RMS(Int)=  0.00039513
 Iteration  2 RMS(Cart)=  0.00070790 RMS(Int)=  0.00016555
 New curvilinear step failed, DQL= 2.45D-06 SP=-5.07D-02.
 ITry= 8 IFail=1 DXMaxC= 1.93D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03156666 RMS(Int)=  0.00035314
 Iteration  2 RMS(Cart)=  0.00061811 RMS(Int)=  0.00016613
 New curvilinear step failed, DQL= 1.88D-06 SP=-5.63D-02.
 ITry= 9 IFail=1 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02942630 RMS(Int)=  0.00031617
 Iteration  2 RMS(Cart)=  0.00053584 RMS(Int)=  0.00016656
 New curvilinear step failed, DQL= 1.42D-06 SP=-6.33D-02.
 ITry=10 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01008583 RMS(Int)=  0.01426765 XScale=  4.99824604
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01008750 RMS(Int)=  0.01069887 XScale=  2.49835670
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01009495 RMS(Int)=  0.00713271 XScale=  1.66520703
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01011581 RMS(Int)=  0.00357625 XScale=  1.24872057
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01018355 RMS(Int)=  0.00033083 XScale=  0.99885685
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00203671 RMS(Int)=  0.00286474 XScale=  1.18926547
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00204044 RMS(Int)=  0.00215399 XScale=  1.13523231
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00204573 RMS(Int)=  0.00144485 XScale=  1.08592754
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00205429 RMS(Int)=  0.00074153 XScale=  1.04079314
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00207373 RMS(Int)=  0.00016859 XScale=  0.99945328
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00012068 RMS(Int)=  0.00015592 XScale=  0.99985855
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000159 RMS(Int)=  0.00015590 XScale=  0.99989336
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000908 RMS(Int)=  0.00001033 XScale=  5.06344475
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00038   0.00000   0.00000  -0.00007  -6.39530
    Y1       -5.00427   0.00029   0.00000   0.00000   0.00008  -5.00419
    Z1        5.81252  -0.00025   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00006   0.00000   0.00000   0.00006  -3.86636
    Y8        7.95294  -0.00015   0.00000   0.00000  -0.00015   7.95279
    Z8        5.10348  -0.00018   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00007   0.00000   0.00000   0.00001   9.87686
   Y15        0.52824   0.00000   0.00000   0.00000   0.00007   0.52832
   Z15        4.60240   0.00024   0.00000   0.00000   0.00000   4.60239
    R1        2.93286   0.00089   0.00249   0.00035   0.00280   2.93566
    R2        2.06895   0.00014   0.00025   0.00029   0.00054   2.06949
    R3        2.06907   0.00092   0.00176   0.00054   0.00230   2.07137
    R4        2.07154   0.00087   0.00180   0.00040   0.00221   2.07375
    R5        2.83908   0.00011   0.00037   0.00024   0.00057   2.83965
    R6        2.06762   0.00085   0.00172   0.00042   0.00214   2.06976
    R7        2.07320   0.00084   0.00166   0.00057   0.00223   2.07542
    R8        2.61759   0.00002   0.00058  -0.00033   0.00036   2.61796
    R9        2.64758   0.00138   0.00081   0.00125   0.00197   2.64955
   R10        2.66474   0.00095   0.00199   0.00029   0.00233   2.66707
   R11        2.03669   0.00071   0.00107   0.00064   0.00171   2.03840
   R12        2.57816  -0.00035   0.00039  -0.00050  -0.00022   2.57794
   R13        1.91608   0.00044   0.00071   0.00017   0.00089   1.91697
   R14        2.54859   0.00173   0.00140   0.00131   0.00272   2.55132
   R15        2.03655   0.00070   0.00143   0.00020   0.00162   2.03817
   R16        3.88776  -0.00052   0.00073  -0.00464  -0.00389   3.88388
   R17        2.93179   0.00064   0.00117   0.00047   0.00165   2.93345
   R18        2.06942   0.00073   0.00130   0.00052   0.00182   2.07124
   R19        2.06909   0.00017   0.00033   0.00027   0.00060   2.06968
   R20        2.07149   0.00063   0.00153  -0.00005   0.00148   2.07297
   R21        2.84141   0.00007   0.00044   0.00037   0.00094   2.84234
   R22        2.06861   0.00075   0.00152   0.00045   0.00198   2.07058
   R23        2.07375   0.00062   0.00132   0.00024   0.00156   2.07531
   R24        2.61533   0.00026   0.00032   0.00025   0.00075   2.61607
   R25        2.64753   0.00188   0.00238   0.00071   0.00300   2.65052
   R26        2.67094   0.00024   0.00225  -0.00126   0.00115   2.67209
   R27        2.03262   0.00126   0.00169   0.00122   0.00291   2.03553
   R28        2.57835  -0.00012   0.00072  -0.00034   0.00034   2.57868
   R29        1.91597   0.00073   0.00122   0.00022   0.00144   1.91740
   R30        2.54831   0.00256   0.00252   0.00156   0.00414   2.55244
   R31        2.03592   0.00111   0.00234   0.00034   0.00268   2.03860
   R32        3.90264  -0.00101   0.00087  -0.00711  -0.00606   3.89658
   R33        2.91674  -0.00010   0.00011  -0.00065  -0.00056   2.91618
   R34        2.07303  -0.00001   0.00001  -0.00006  -0.00005   2.07298
   R35        2.07324  -0.00003   0.00000  -0.00009  -0.00009   2.07315
   R36        2.06784   0.00007   0.00001   0.00022   0.00023   2.06807
   R37        2.84474   0.00000   0.00032  -0.00028   0.00003   2.84477
   R38        2.07789   0.00005  -0.00002   0.00023   0.00021   2.07810
   R39        2.07805   0.00001  -0.00003   0.00009   0.00006   2.07811
   R40        2.61753  -0.00002   0.00053  -0.00023   0.00031   2.61784
   R41        2.65322  -0.00006  -0.00054   0.00021  -0.00034   2.65288
   R42        2.67413   0.00022  -0.00013   0.00023   0.00011   2.67424
   R43        2.03773   0.00008   0.00003   0.00016   0.00020   2.03793
   R44        2.57794  -0.00041  -0.00026  -0.00059  -0.00087   2.57708
   R45        1.91786   0.00005   0.00010  -0.00004   0.00006   1.91792
   R46        2.54931   0.00047   0.00062   0.00043   0.00106   2.55037
   R47        2.03838   0.00002   0.00002  -0.00002   0.00000   2.03839
   R48        3.88589  -0.00052   0.00054  -0.00246  -0.00192   3.88397
   R49        1.84443   0.00091   0.00068   0.00077   0.00143   1.84586
   R50        1.84684   0.00086   0.00297  -0.00057   0.00240   1.84924
   R51        3.79717   0.00166  -0.01434   0.01008  -0.00427   3.79290
    A1        1.91711  -0.00008  -0.00090   0.00059  -0.00030   1.91681
    A2        1.94121   0.00009   0.00133  -0.00139  -0.00006   1.94115
    A3        1.95350  -0.00001   0.00031  -0.00054  -0.00022   1.95328
    A4        1.88637  -0.00007  -0.00089   0.00002  -0.00087   1.88550
    A5        1.87445   0.00008  -0.00002   0.00132   0.00130   1.87575
    A6        1.88869  -0.00002   0.00009   0.00010   0.00019   1.88889
    A7        1.96419  -0.00018  -0.00175   0.00105  -0.00076   1.96343
    A8        1.91109  -0.00001   0.00103  -0.00090   0.00020   1.91129
    A9        1.91458   0.00015   0.00040  -0.00069  -0.00032   1.91426
   A10        1.88914   0.00022   0.00130   0.00082   0.00214   1.89128
   A11        1.92351  -0.00009  -0.00058  -0.00007  -0.00063   1.92288
   A12        1.85810  -0.00008  -0.00029  -0.00028  -0.00057   1.85753
   A13        2.29979   0.00034  -0.00142   0.00231   0.00110   2.30089
   A14        2.15582  -0.00055   0.00047  -0.00119  -0.00096   2.15486
   A15        1.82540   0.00022   0.00071  -0.00037   0.00035   1.82576
   A16        1.92009  -0.00026  -0.00139   0.00071  -0.00078   1.91931
   A17        2.22404   0.00024   0.00004   0.00172   0.00181   2.22585
   A18        2.13810   0.00004   0.00111  -0.00161  -0.00046   2.13764
   A19        1.91006   0.00022   0.00059   0.00008   0.00066   1.91072
   A20        2.18315   0.00004   0.00059   0.00001   0.00060   2.18375
   A21        2.18995  -0.00026  -0.00124  -0.00002  -0.00126   2.18869
   A22        1.91793  -0.00035  -0.00110   0.00019  -0.00081   1.91712
   A23        2.16440   0.00016  -0.00038   0.00087   0.00043   2.16483
   A24        2.20085   0.00018   0.00151  -0.00107   0.00038   2.20122
   A25        1.85129   0.00016   0.00102  -0.00061   0.00040   1.85169
   A26        2.20614  -0.00035  -0.00358   0.00283  -0.00035   2.20578
   A27        2.21421   0.00024   0.00369  -0.00075   0.00252   2.21672
   A28        1.94003   0.00006   0.00066  -0.00090  -0.00024   1.93979
   A29        1.91628  -0.00007  -0.00101   0.00126   0.00025   1.91653
   A30        1.95226  -0.00008   0.00061  -0.00178  -0.00117   1.95109
   A31        1.88696  -0.00003  -0.00056   0.00040  -0.00016   1.88679
   A32        1.88822   0.00002   0.00031  -0.00040  -0.00009   1.88813
   A33        1.87782   0.00011  -0.00005   0.00154   0.00149   1.87930
   A34        1.97736  -0.00056  -0.00080  -0.00100  -0.00152   1.97583
   A35        1.90522   0.00010   0.00004   0.00029   0.00032   1.90553
   A36        1.91406   0.00026   0.00056  -0.00012   0.00030   1.91437
   A37        1.88840   0.00030   0.00186   0.00045   0.00222   1.89062
   A38        1.91860   0.00005  -0.00133   0.00046  -0.00095   1.91765
   A39        1.85605  -0.00011  -0.00028  -0.00002  -0.00026   1.85579
   A40        2.29554  -0.00036  -0.00175   0.00092  -0.00055   2.29499
   A41        2.16189  -0.00002   0.00006   0.00053   0.00036   2.16224
   A42        1.82495   0.00038   0.00181  -0.00138   0.00039   1.82534
   A43        1.92053  -0.00022  -0.00217   0.00195  -0.00007   1.92046
   A44        2.23091  -0.00021  -0.00117   0.00000  -0.00100   2.22991
   A45        2.13175   0.00043   0.00277  -0.00197   0.00098   2.13273
   A46        1.91166  -0.00001  -0.00037   0.00041   0.00016   1.91182
   A47        2.18285   0.00023   0.00088   0.00018   0.00105   2.18390
   A48        2.18868  -0.00022  -0.00062  -0.00059  -0.00122   2.18746
   A49        1.91785  -0.00052  -0.00114   0.00030  -0.00066   1.91720
   A50        2.16139   0.00027  -0.00003   0.00027   0.00009   2.16148
   A51        2.20394   0.00025   0.00126  -0.00057   0.00054   2.20447
   A52        1.84963   0.00039   0.00161  -0.00126   0.00032   1.84995
   A53        2.15257   0.00016  -0.00228   0.00113  -0.00079   2.15178
   A54        2.27948  -0.00054   0.00145   0.00002   0.00096   2.28044
   A55        1.94597   0.00008   0.00021   0.00039   0.00060   1.94657
   A56        1.94651   0.00002   0.00006   0.00010   0.00016   1.94667
   A57        1.91634  -0.00001  -0.00010  -0.00026  -0.00036   1.91598
   A58        1.89847  -0.00002   0.00028  -0.00025   0.00002   1.89849
   A59        1.87632  -0.00005  -0.00019  -0.00014  -0.00033   1.87600
   A60        1.87763  -0.00002  -0.00029   0.00014  -0.00014   1.87748
   A61        1.97250   0.00014   0.00111   0.00036   0.00145   1.97395
   A62        1.90911   0.00002  -0.00057   0.00081   0.00020   1.90931
   A63        1.90909  -0.00004   0.00006  -0.00049  -0.00037   1.90872
   A64        1.90671  -0.00008  -0.00031  -0.00036  -0.00066   1.90605
   A65        1.90650  -0.00005  -0.00017  -0.00042  -0.00059   1.90592
   A66        1.85631   0.00001  -0.00020   0.00008  -0.00012   1.85619
   A67        2.30724   0.00011   0.00026   0.00129   0.00155   2.30880
   A68        2.15101  -0.00011  -0.00004  -0.00137  -0.00142   2.14960
   A69        1.82492   0.00000  -0.00022   0.00007  -0.00014   1.82479
   A70        1.91857   0.00004   0.00025   0.00002   0.00026   1.91884
   A71        2.23130  -0.00008  -0.00063  -0.00002  -0.00066   2.23064
   A72        2.13324   0.00004   0.00040  -0.00008   0.00032   2.13356
   A73        1.91202   0.00015   0.00030  -0.00001   0.00029   1.91231
   A74        2.18410  -0.00008  -0.00014  -0.00015  -0.00029   2.18381
   A75        2.18706  -0.00007  -0.00016   0.00015  -0.00001   2.18705
   A76        1.91731   0.00006   0.00009   0.00018   0.00028   1.91759
   A77        2.15733  -0.00001  -0.00072   0.00054  -0.00019   2.15714
   A78        2.20853  -0.00005   0.00063  -0.00073  -0.00010   2.20843
   A79        1.85194  -0.00025  -0.00043  -0.00026  -0.00069   1.85125
   A80        2.07986   0.00080   0.00644   0.00598   0.01242   2.09228
   A81        2.35064  -0.00055  -0.00584  -0.00545  -0.01135   2.33929
   A82        1.92705  -0.00082  -0.00242  -0.00221  -0.00565   1.92141
   A83        2.24377   0.00004   0.01148  -0.00204   0.00842   2.25219
   A84        2.11231   0.00078  -0.00775   0.00414  -0.00463   2.10768
   A85        1.88502   0.00043   0.00341   0.00229   0.00634   1.89136
   A86        1.93029  -0.00073  -0.00569  -0.00080  -0.00680   1.92349
   A87        1.91412   0.00031   0.00957   0.00609   0.01554   1.92966
   A88        1.97723  -0.00002   0.00243   0.00785   0.01065   1.98787
   A89        1.79349  -0.00036   0.00016  -0.00392  -0.00430   1.78919
   A90        1.95794   0.00043  -0.00886  -0.01110  -0.01988   1.93807
    D1        3.12134   0.00005   0.00422  -0.00288   0.00136   3.12270
    D2        1.01949  -0.00010   0.00301  -0.00399  -0.00098   1.01850
    D3       -1.01365  -0.00008   0.00254  -0.00274  -0.00022  -1.01387
    D4        1.03375   0.00014   0.00507  -0.00240   0.00269   1.03643
    D5       -1.06811  -0.00001   0.00386  -0.00352   0.00034  -1.06777
    D6       -3.10125   0.00000   0.00339  -0.00227   0.00111  -3.10014
    D7       -1.08132   0.00010   0.00380  -0.00118   0.00264  -1.07867
    D8        3.10001  -0.00005   0.00259  -0.00229   0.00030   3.10031
    D9        1.06688  -0.00004   0.00212  -0.00104   0.00106   1.06794
   D10       -1.83347   0.00000   0.01587   0.00702   0.02279  -1.81068
   D11        1.22585   0.00018   0.01173   0.02113   0.03277   1.25863
   D12        0.28098   0.00002   0.01693   0.00713   0.02402   0.30499
   D13       -2.94289   0.00020   0.01280   0.02124   0.03400  -2.90888
   D14        2.30653   0.00000   0.01700   0.00722   0.02420   2.33074
   D15       -0.91733   0.00018   0.01287   0.02134   0.03419  -0.88314
   D16        3.07118  -0.00032  -0.00467  -0.00532  -0.00997   3.06121
   D17       -0.11694   0.00021  -0.00740   0.01448   0.00708  -0.10987
   D18        0.00044  -0.00044  -0.00115  -0.01742  -0.01852  -0.01808
   D19        3.09550   0.00008  -0.00388   0.00239  -0.00148   3.09403
   D20       -3.07675  -0.00008  -0.00124   0.00553   0.00425  -3.07249
   D21        0.07331   0.00002   0.00612  -0.00321   0.00289   0.07620
   D22        0.00147   0.00007  -0.00454   0.01653   0.01199   0.01346
   D23       -3.13166   0.00017   0.00282   0.00779   0.01063  -3.12103
   D24       -0.00218   0.00065   0.00638   0.01208   0.01840   0.01622
   D25       -2.98939   0.00027  -0.00233   0.00246   0.00009  -2.98929
   D26       -3.09996   0.00015   0.00898  -0.00667   0.00230  -3.09766
   D27        0.19602  -0.00023   0.00027  -0.01629  -0.01600   0.18002
   D28       -0.00294   0.00034   0.00885  -0.00971  -0.00087  -0.00382
   D29       -3.14038   0.00010   0.00473  -0.00525  -0.00045  -3.14083
   D30        3.13015   0.00024   0.00147  -0.00093   0.00050   3.13065
   D31       -0.00729   0.00000  -0.00265   0.00353   0.00092  -0.00637
   D32        0.00310  -0.00060  -0.00922  -0.00133  -0.01050  -0.00740
   D33        2.98937  -0.00028  -0.00132   0.00876   0.00762   2.99699
   D34        3.14043  -0.00035  -0.00502  -0.00590  -0.01093   3.12950
   D35       -0.15649  -0.00003   0.00289   0.00419   0.00719  -0.14930
   D36        0.87865   0.00038   0.00349  -0.01648  -0.01307   0.86558
   D37        3.05136   0.00018   0.00560  -0.00563   0.00012   3.05148
   D38       -1.06341   0.00043  -0.00292  -0.01604  -0.01905  -1.08246
   D39       -2.07718  -0.00006  -0.00655  -0.02817  -0.03487  -2.11205
   D40        0.09552  -0.00026  -0.00445  -0.01732  -0.02168   0.07385
   D41        2.26394  -0.00001  -0.01296  -0.02773  -0.04085   2.22309
   D42       -1.04462  -0.00008  -0.00530   0.00936   0.00403  -1.04059
   D43        1.06084   0.00000  -0.00344   0.00948   0.00608   1.06692
   D44        3.08785   0.00006  -0.00343   0.00956   0.00612   3.09397
   D45       -3.13165  -0.00004  -0.00436   0.00861   0.00422  -3.12742
   D46       -1.02619   0.00004  -0.00250   0.00873   0.00627  -1.01992
   D47        1.00082   0.00010  -0.00249   0.00881   0.00631   1.00713
   D48        1.06814  -0.00007  -0.00401   0.00698   0.00294   1.07109
   D49       -3.10959   0.00000  -0.00215   0.00710   0.00499  -3.10460
   D50       -1.08257   0.00007  -0.00214   0.00718   0.00503  -1.07755
   D51        1.66908  -0.00010  -0.01815  -0.02008  -0.03810   1.63098
   D52       -1.42226  -0.00015  -0.02252  -0.02224  -0.04466  -1.46693
   D53       -0.44588  -0.00006  -0.01898  -0.02012  -0.03908  -0.48495
   D54        2.74597  -0.00012  -0.02335  -0.02228  -0.04564   2.70033
   D55       -2.46589  -0.00012  -0.01897  -0.02060  -0.03950  -2.50539
   D56        0.72595  -0.00018  -0.02334  -0.02276  -0.04606   0.67989
   D57       -3.10805   0.00031   0.00267  -0.00296  -0.00042  -3.10847
   D58        0.03009  -0.00032  -0.00311  -0.00823  -0.01149   0.01860
   D59       -0.00956   0.00036   0.00640  -0.00108   0.00522  -0.00434
   D60        3.12858  -0.00028   0.00061  -0.00635  -0.00586   3.12272
   D61        3.10223   0.00022   0.00509   0.00425   0.00940   3.11163
   D62       -0.03701  -0.00010   0.00205  -0.00001   0.00207  -0.03494
   D63       -0.00050   0.00019   0.00179   0.00253   0.00435   0.00385
   D64       -3.13974  -0.00012  -0.00124  -0.00173  -0.00299   3.14046
   D65        0.01614  -0.00078  -0.01221  -0.00077  -0.01285   0.00329
   D66        3.10439  -0.00056  -0.00046  -0.00282  -0.00316   3.10123
   D67       -3.12223  -0.00018  -0.00651   0.00415  -0.00249  -3.12473
   D68       -0.03398   0.00003   0.00524   0.00210   0.00719  -0.02679
   D69        0.01086  -0.00070  -0.00963  -0.00317  -0.01281  -0.00195
   D70       -3.13358  -0.00019  -0.00009  -0.00095  -0.00120  -3.13478
   D71       -3.13310  -0.00039  -0.00664   0.00111  -0.00545  -3.13855
   D72        0.00565   0.00012   0.00291   0.00333   0.00616   0.01181
   D73       -0.01626   0.00089   0.01319   0.00240   0.01547  -0.00079
   D74       -3.09914   0.00062   0.00061   0.00461   0.00487  -3.09427
   D75        3.12827   0.00036   0.00339   0.00011   0.00351   3.13177
   D76        0.04538   0.00009  -0.00919   0.00232  -0.00709   0.03829
   D77       -0.21509  -0.00048   0.02308   0.04009   0.06306  -0.15203
   D78       -2.35941   0.00015   0.02570   0.03425   0.05995  -2.29945
   D79        1.80742  -0.00012   0.03526   0.04605   0.08120   1.88862
   D80        2.85894  -0.00017   0.03780   0.03747   0.07530   2.93424
   D81        0.71462   0.00046   0.04042   0.03163   0.07219   0.78681
   D82       -1.40174   0.00019   0.04998   0.04343   0.09343  -1.30830
   D83       -1.06524  -0.00002   0.00015  -0.00019  -0.00006  -1.06530
   D84        3.08958  -0.00003   0.00020  -0.00056  -0.00034   3.08923
   D85        1.06285  -0.00002   0.00073  -0.00083  -0.00010   1.06275
   D86        1.06083   0.00003   0.00070  -0.00017   0.00051   1.06134
   D87       -1.06753   0.00002   0.00076  -0.00054   0.00023  -1.06731
   D88       -3.09426   0.00002   0.00128  -0.00082   0.00047  -3.09379
   D89        3.14037   0.00000   0.00032  -0.00010   0.00020   3.14057
   D90        1.01201  -0.00001   0.00037  -0.00047  -0.00009   1.01192
   D91       -1.01473   0.00000   0.00090  -0.00074   0.00016  -1.01456
   D92        0.05483  -0.00003   0.00188   0.00102   0.00297   0.05780
   D93       -3.09073  -0.00002   0.00269   0.00118   0.00396  -3.08677
   D94        2.18454   0.00003   0.00168   0.00204   0.00373   2.18827
   D95       -0.96102   0.00005   0.00249   0.00220   0.00472  -0.95630
   D96       -2.07471  -0.00004   0.00117   0.00170   0.00289  -2.07182
   D97        1.06291  -0.00002   0.00198   0.00186   0.00388   1.06679
   D98        3.13989  -0.00002   0.00191  -0.00435  -0.00234   3.13755
   D99        0.01051   0.00006   0.00033   0.00328   0.00365   0.01416
   D100       0.00173  -0.00003   0.00121  -0.00449  -0.00319  -0.00146
   D101      -3.12765   0.00005  -0.00036   0.00314   0.00280  -3.12486
   D102      -3.14145   0.00009  -0.00045   0.00417   0.00362  -3.13782
   D103      -0.00214   0.00001  -0.00086   0.00121   0.00034  -0.00181
   D104      -0.00289   0.00010   0.00017   0.00429   0.00439   0.00149
   D105       3.13641   0.00003  -0.00024   0.00134   0.00110   3.13751
   D106       0.00003  -0.00005  -0.00215   0.00309   0.00088   0.00092
   D107       3.10610   0.00005   0.00166   0.00954   0.01120   3.11730
   D108       3.13023  -0.00012  -0.00069  -0.00403  -0.00472   3.12551
   D109      -0.04689  -0.00002   0.00311   0.00242   0.00560  -0.04130
   D110       0.00307  -0.00013  -0.00156  -0.00254  -0.00406  -0.00099
   D111       3.13950  -0.00008  -0.00085  -0.00400  -0.00476   3.13474
   D112      -3.13623  -0.00006  -0.00115   0.00042  -0.00076  -3.13699
   D113       0.00021  -0.00001  -0.00045  -0.00104  -0.00146  -0.00126
   D114      -0.00189   0.00011   0.00223  -0.00031   0.00194   0.00005
   D115      -3.09984  -0.00006  -0.00288  -0.00861  -0.01129  -3.11113
   D116      -3.13813   0.00005   0.00151   0.00120   0.00267  -3.13546
   D117       0.04710  -0.00011  -0.00360  -0.00710  -0.01056   0.03654
   D118      -1.15124   0.00005   0.00707   0.00357   0.01087  -1.14037
   D119       0.96784   0.00006   0.00998   0.01147   0.02159   0.98943
   D120       2.98883  -0.00012   0.00542   0.00417   0.00965   2.99848
   D121       1.94234   0.00020   0.01249   0.01254   0.02518   1.96752
   D122      -2.22176   0.00022   0.01541   0.02044   0.03590  -2.18586
   D123      -0.20077   0.00004   0.01085   0.01314   0.02396  -0.17681
   D124      -1.40460   0.00104   0.05371   0.04343   0.09749  -1.30711
   D125       2.87710   0.00060   0.04593   0.04026   0.08592   2.96302
   D126       0.74762   0.00062   0.04701   0.03908   0.08603   0.83365
   D127       1.72469   0.00049   0.00640   0.02983   0.03657   1.76126
   D128      -0.27680   0.00005  -0.00138   0.02665   0.02501  -0.25179
   D129      -2.40628   0.00007  -0.00029   0.02547   0.02512  -2.38116
         Item               Value     Threshold  Converged?
 Maximum Force            0.002559     0.000450     NO 
 RMS     Force            0.000425     0.000300     NO 
 Maximum Displacement     0.293306     0.001800     NO 
 RMS     Displacement     0.050586     0.001200     NO 
 Predicted change in Energy=-1.719755D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384247   -2.648104    3.075851
      2          6           0       -3.215530   -3.183113    1.627192
      3          6           0       -1.953628   -2.691525    0.976049
      4          6           0       -1.727223   -1.715100    0.019721
      5          7           0       -0.674330   -3.142815    1.330397
      6          6           0        0.264483   -2.448412    0.625103
      7          7           0       -0.340302   -1.556286   -0.187984
      8          6           0       -2.045988    4.208433    2.700646
      9          6           0       -2.577301    3.886763    1.278002
     10          6           0       -1.558120    3.208812    0.403942
     11          6           0       -1.307574    1.870041    0.156172
     12          7           0       -0.579423    3.893298   -0.331523
     13          6           0        0.209961    2.994424   -0.988013
     14          7           0       -0.203083    1.737377   -0.716708
     15          6           0        5.226612    0.279573    2.435482
     16          6           0        5.718637   -0.038801    1.007918
     17          6           0        4.597728   -0.161962    0.010628
     18          6           0        3.228064    0.013497    0.121497
     19          7           0        4.801059   -0.510035   -1.334093
     20          6           0        3.603149   -0.535988   -1.985323
     21          7           0        2.608689   -0.220523   -1.129203
     22          1           0       -4.324060   -3.016320    3.500673
     23          1           0       -3.410130   -1.552433    3.093635
     24          1           0       -2.571926   -2.982934    3.733321
     25          1           0       -4.066450   -2.861611    1.017117
     26          1           0       -3.235355   -4.281182    1.633813
     27          1           0       -2.463736   -1.152905   -0.532571
     28          1           0       -0.480015   -3.877117    2.002766
     29          1           0        1.327381   -2.607634    0.715521
     30          1           0       -1.734499    3.296010    3.221976
     31          1           0       -2.834399    4.686066    3.292085
     32          1           0       -1.190467    4.894366    2.670343
     33          1           0       -3.451476    3.231264    1.359921
     34          1           0       -2.927391    4.809582    0.796442
     35          1           0       -1.832260    1.016509    0.551719
     36          1           0       -0.478468    4.902109   -0.371715
     37          1           0        1.040725    3.271872   -1.617792
     38          1           0        4.690259    1.235766    2.472556
     39          1           0        4.568581   -0.509535    2.819999
     40          1           0        6.082157    0.355916    3.113619
     41          1           0        6.295885   -0.974708    1.020838
     42          1           0        6.412045    0.748095    0.677314
     43          1           0        2.667133    0.301229    0.996464
     44          1           0        5.702724   -0.706730   -1.756433
     45          1           0        3.498160   -0.771746   -3.032664
     46          8           0       -0.005968   -0.201648   -3.221692
     47          1           0        0.265474   -0.843303   -3.906317
     48          1           0       -0.688479    0.402044   -3.578546
     49         12           0        0.565086   -0.084762   -1.301079
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553485   0.000000
     3  C    2.541205   1.502678   0.000000
     4  C    3.599466   2.637059   1.385363   0.000000
     5  N    3.261134   2.558790   1.402080   2.205636   0.000000
     6  C    4.399917   3.695193   2.258823   2.207063   1.364186
     7  N    4.594593   3.769398   2.290537   1.411352   2.221290
     8  C    6.995985   7.560098   7.112819   6.509778   7.602623
     9  C    6.825533   7.107209   6.614682   5.804031   7.282788
    10  C    6.691584   6.715657   5.941188   4.941774   6.479396
    11  C    5.766344   5.598085   4.679473   3.612196   5.187343
    12  N    7.890954   7.801360   6.852596   5.735411   7.230344
    13  C    7.827607   7.532280   6.392861   5.191129   6.619871
    14  N    6.613301   6.227353   5.054207   3.845118   5.313096
    15  C    9.117469   9.160419   7.906530   7.626955   6.910504
    16  C    9.692642   9.491551   8.117981   7.695931   7.113995
    17  C    8.904404   8.531567   7.088794   6.512859   6.198538
    18  C    7.715891   7.348832   5.907397   5.249122   5.162599
    19  N    9.540344   8.954342   7.464680   6.775210   6.634073
    20  C    8.882579   8.157935   6.655361   5.815787   6.007194
    21  N    7.713034   7.091979   5.599346   4.727993   5.036629
    22  H    1.095128   2.183252   3.478241   4.533625   4.248132
    23  H    1.096120   2.201691   2.811245   3.508217   3.622557
    24  H    1.097380   2.211352   2.840732   4.013945   3.066020
    25  H    2.179305   1.095272   2.120055   2.789493   3.418143
    26  H    2.183709   1.098268   2.145341   3.385932   2.819005
    27  H    4.012938   3.058024   2.214384   1.078675   3.260731
    28  H    3.331149   2.847058   2.152048   3.187839   1.014415
    29  H    5.269936   4.669085   3.292405   3.257509   2.161328
    30  H    6.170536   6.834898   6.398655   5.946908   6.794152
    31  H    7.357930   8.052399   7.782586   7.273867   8.354969
    32  H    7.865491   8.392540   7.810173   7.141355   8.164444
    33  H    6.125022   6.424277   6.121302   5.407005   6.952863
    34  H    7.811626   8.040917   7.566180   6.679459   8.282633
    35  H    4.712673   4.550484   3.734208   2.784914   4.387154
    36  H    8.794031   8.766867   7.852124   6.745374   8.225349
    37  H    8.755385   8.385253   7.159349   5.934044   7.265084
    38  H    8.980314   9.096297   7.861576   7.477171   7.018213
    39  H    8.239320   8.316441   7.120424   6.995148   6.053197
    40  H    9.931685  10.058885   8.856069   8.651459   7.814801
    41  H   10.036348   9.783237   8.426384   8.119156   7.306191
    42  H   10.642108  10.442550   9.050122   8.529211   8.110636
    43  H    7.045680   6.866162   5.505309   4.932543   4.810232
    44  H   10.473439   9.854777   8.368130   7.705560   7.491985
    45  H    9.391602   8.520714   7.034012   6.124671   6.485980
    46  O    7.553606   6.534684   5.254893   3.969888   5.460649
    47  H    8.082601   6.943473   5.672552   4.488279   5.796047
    48  H    7.800741   6.807279   5.649346   4.302187   6.055076
    49  Mg   6.428488   5.698034   4.280706   3.107602   4.220486
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350098   0.000000
     8  C    7.345730   6.669747   0.000000
     9  C    6.973984   6.064656   1.552314   0.000000
    10  C    5.947687   4.953747   2.551883   1.504104   0.000000
    11  C    4.619556   3.576838   3.533791   2.633985   1.384366
    12  N    6.468740   5.456715   3.382923   2.565566   1.402597
    13  C    5.677110   4.653149   4.491027   3.701341   2.260445
    14  N    4.420397   3.338652   4.602252   3.773014   2.292836
    15  C    5.944922   6.422109   8.270246   8.674827   7.664214
    16  C    5.974996   6.359535   9.010757   9.181807   7.991431
    17  C    4.937859   5.134952   8.394970   8.335433   7.029315
    18  C    3.885541   3.910657   7.215617   7.074034   5.761716
    19  N    5.308133   5.370457   9.242571   8.977476   7.568999
    20  C    4.649557   4.452218   8.739599   8.270912   6.809612
    21  N    3.679182   3.371454   7.479934   7.039809   5.610094
    22  H    5.444827   5.622118   7.617527   7.459489   7.482809
    23  H    4.516548   4.493649   5.933204   5.794392   5.773547
    24  H    4.241692   4.732030   7.284147   7.295297   7.102836
    25  H    4.368225   4.127992   7.543345   6.915647   6.596797
    26  H    4.077426   4.373252   8.638651   8.202131   7.773397
    27  H    3.234458   2.188704   6.274723   5.356242   4.552117
    28  H    2.119771   3.194552   8.265315   8.074758   7.343632
    29  H    1.078555   2.168599   7.859969   7.598692   6.500326
    30  H    6.613476   6.092322   1.096050   2.199622   2.824894
    31  H    8.222934   7.569568   1.095228   2.182090   3.486049
    32  H    7.759915   7.106597   1.096968   2.208435   2.848304
    33  H    6.826934   5.915746   2.174350   1.095706   2.121131
    34  H    7.930693   6.941642   2.182715   1.098207   2.142761
    35  H    4.050604   3.064698   3.853822   3.053019   2.214313
    36  H    7.454917   6.462485   3.518196   2.856150   2.152800
    37  H    6.193124   5.221369   5.390163   4.674808   3.293233
    38  H    6.047623   6.338814   7.366532   7.827654   6.871267
    39  H    5.205966   5.851562   8.125638   8.530464   7.563061
    40  H    6.921150   7.470280   9.004398   9.530088   8.593904
    41  H    6.221433   6.770411   9.963612  10.120942   8.920078
    42  H    6.929135   7.187009   9.359815   9.540461   8.345860
    43  H    3.670309   3.727995   6.354840   6.359198   5.163127
    44  H    6.187054   6.300789  10.201320   9.943178   8.527517
    45  H    5.162086   4.841642   9.402691   8.786055   7.295277
    46  O    4.463062   3.339193   7.660586   6.601068   5.213984
    47  H    4.807301   3.834229   8.632199   7.571794   6.190595
    48  H    5.167582   3.930928   7.467241   6.268730   4.949185
    49  Mg   3.063883   2.055259   6.423631   5.683244   4.273491
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204908   0.000000
    13  C    2.208236   1.364581   0.000000
    14  N    1.414008   2.222159   1.350695   0.000000
    15  C    7.100734   7.377354   6.652632   6.445393   0.000000
    16  C    7.330538   7.544605   6.597704   6.418405   1.543175
    17  C    6.246824   6.585217   5.496594   5.213856   2.543691
    18  C    4.901017   5.454818   4.384733   3.930283   3.069123
    19  N    6.723172   7.024534   5.786120   5.520278   3.874826
    20  C    5.872834   6.312490   4.997215   4.611397   4.779570
    21  N    4.621661   5.265346   4.013690   3.451027   4.450909
    22  H    6.645404   8.743617   8.765539   7.574060  10.159373
    23  H    4.976219   7.028556   7.102029   5.968812   8.853401
    24  H    6.160028   8.232593   8.109173   6.906194   8.552516
    25  H    5.544471   7.720556   7.523389   6.251596   9.911599
    26  H    6.613419   8.816952   8.466322   7.137414   9.646141
    27  H    3.308970   5.390289   4.955443   3.673988   8.366766
    28  H    6.092995   8.114070   7.525882   6.244580   7.073252
    29  H    5.225460   6.855240   5.961015   4.824181   5.147643
    30  H    3.408050   3.783954   4.647137   4.504198   7.627223
    31  H    4.482761   4.340960   5.518063   5.629299   9.226638
    32  H    3.934630   3.222842   4.353682   4.734303   7.907615
    33  H    2.810384   3.398229   4.356031   4.134748   9.229221
    34  H    3.416820   2.761311   4.040057   4.376062   9.470755
    35  H    1.077158   3.259698   3.233200   2.186955   7.342976
    36  H    3.187400   1.014647   2.119675   3.195369   7.861052
    37  H    3.259845   2.159986   1.078781   2.171103   6.550155
    38  H    6.460799   6.534131   5.928025   5.862407   1.096975
    39  H    6.876594   7.471209   6.765814   6.350251   1.097064
    40  H    8.102295   8.292088   7.633334   7.488931   1.094375
    41  H    8.164118   8.532070   7.538432   7.253349   2.172046
    42  H    7.818111   7.732443   6.803319   6.832415   2.171617
    43  H    4.354946   5.020620   4.150800   3.638080   2.936354
    44  H    7.709869   7.915554   6.667792   6.475589   4.332623
    45  H    6.343720   6.759103   5.401563   5.035728   5.830388
    46  O    4.170856   5.044850   3.905230   3.173896   7.721080
    47  H    5.132303   5.994030   4.821590   4.129536   8.129708
    48  H    4.060347   4.769058   3.773393   3.195128   8.436340
    49  Mg   3.074360   4.251458   3.115367   2.061981   5.985353
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505388   0.000000
    18  C    2.644131   1.385300   0.000000
    19  N    2.559107   1.403842   2.206160   0.000000
    20  C    3.698916   2.261173   2.209370   1.363731   0.000000
    21  N    3.777842   2.293234   1.415147   2.220875   1.349597
    22  H   10.767321   9.996303   8.810970  10.626581   9.954337
    23  H    9.485551   8.692763   7.439850   9.386959   8.718661
    24  H    9.210276   8.556885   7.460815   9.281963   8.764815
    25  H   10.184119   9.130669   7.891662   9.470524   8.558383
    26  H    9.927917   8.997772   7.906147   9.360234   8.595916
    27  H    8.400331   7.151315   5.846784   7.337095   6.268825
    28  H    7.358375   6.599581   5.694374   7.096591   6.613639
    29  H    5.095835   4.144075   3.291776   4.546128   4.094557
    30  H    8.460039   7.897305   6.709314   8.829341   8.383952
    31  H   10.034750   9.460859   8.284865  10.329628   9.826643
    32  H    8.650752   8.132880   7.059952   9.007855   8.610618
    33  H    9.742084   8.838793   7.516913   9.453008   8.668943
    34  H    9.914905   9.053241   7.832472   9.621146   8.886017
    35  H    7.637921   6.559445   5.176679   7.063112   6.196007
    36  H    8.044880   7.180444   6.154687   7.621738   6.988293
    37  H    6.303790   5.205308   4.292620   5.340732   4.604443
    38  H    2.197100   2.832542   3.026455   4.189353   4.918700
    39  H    2.197239   2.830940   3.058179   4.160592   4.901416
    40  H    2.172999   3.478546   4.149204   4.708846   5.739355
    41  H    1.099684   2.136544   3.346175   2.827742   4.059595
    42  H    1.099690   2.136450   3.314559   2.867739   4.077794
    43  H    3.070412   2.216667   1.078425   3.262405   3.235446
    44  H    2.843944   2.154134   3.188932   1.014918   2.118905
    45  H    4.668407   3.292797   3.261639   2.156659   1.078669
    46  O    7.119496   5.625254   4.656411   5.173552   3.829636
    47  H    7.384709   5.880060   5.072902   5.224838   3.863254
    48  H    7.891840   6.414379   5.401907   6.000374   4.672937
    49  Mg   5.647360   4.241313   3.020734   4.257396   3.146685
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.792908   0.000000
    23  H    7.472116   1.773108   0.000000
    24  H    7.623242   1.767827   1.777109   0.000000
    25  H    7.492631   2.501668   2.540990   3.102593   0.000000
    26  H    7.633876   2.504060   3.099628   2.556075   1.756763
    27  H    5.191801   4.816656   3.768906   4.643118   2.808897
    28  H    5.720140   4.214425   3.896117   2.858405   3.855551
    29  H    3.277660   6.313705   5.404894   4.944953   5.408223
    30  H    7.082516   6.828544   5.131434   6.355148   6.943753
    31  H    8.558598   7.847889   6.268152   7.686166   7.978776
    32  H    7.418371   8.549141   6.831347   8.067851   8.435616
    33  H    7.405144   6.661571   5.088343   6.709910   6.133419
    34  H    7.723875   8.396921   6.781251   8.335162   7.758437
    35  H    4.906910   5.582930   3.943409   5.163840   4.499780
    36  H    6.028738   9.616937   7.890780   9.132787   8.664746
    37  H    3.859281   9.722189   8.079702   8.989342   8.405094
    38  H    4.407536  10.019740   8.589301   8.492720   9.776848
    39  H    4.418246   9.264251   8.051232   7.611748   9.129425
    40  H    5.513511  10.945827   9.682237   9.296511  10.850900
    41  H    4.334385  11.095089   9.941679   9.488341  10.532731
    42  H    4.320560  11.722036  10.373339  10.196642  11.088025
    43  H    2.189543   8.133509   6.690838   6.761942   7.439431
    44  H    3.194193  11.554555  10.357725  10.187656  10.381371
    45  H    2.172135  10.435982   9.266363   9.354884   8.831285
    46  O    3.348924   8.471038   7.300431   7.917822   6.444410
    47  H    3.686580   8.980497   7.938026   8.425731   6.861439
    48  H    4.154298   8.661293   7.466282   8.274591   6.571321
    49  Mg   2.055307   7.453495   6.104908   6.601926   5.876738
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.882620   0.000000
    28  H    2.809145   4.217157   0.000000
    29  H    4.945967   4.248121   2.556417   0.000000
    30  H    7.885980   5.866963   7.383357   7.107070   0.000000
    31  H    9.128098   6.989920   8.974051   8.783915   1.773965
    32  H    9.457624   6.960558   8.825493   8.151129   1.776235
    33  H    7.520543   4.876279   7.731230   7.572678   2.533664
    34  H    9.134441   6.126378   9.105142   8.551300   3.097920
    35  H    5.586156   2.506154   5.280311   4.810881   3.512258
    36  H    9.795683   6.374195   9.094668   7.799963   4.131801
    37  H    9.268572   5.747835   8.156540   6.332070   5.579051
    38  H    9.693068   8.118877   7.286563   5.400726   6.788501
    39  H    8.748358   7.817104   6.123463   4.397297   7.373776
    40  H   10.512304   9.412945   7.887627   6.094374   8.352006
    41  H   10.107080   8.898078   7.436463   5.238865   9.357944
    42  H   10.921577   9.157352   8.405349   6.092305   8.906927
    43  H    7.499605   5.547817   5.326891   3.214864   5.770267
    44  H   10.205868   8.269702   7.899948   5.372859   9.804018
    45  H    8.912484   6.476106   7.129148   4.704429   9.113061
    46  O    7.116704   3.765220   6.405369   4.802940   7.532748
    47  H    7.400531   4.350472   6.684089   5.059832   8.482121
    48  H    7.455728   3.853228   7.036030   5.617906   7.464336
    49  Mg   6.377059   3.302316   5.137079   3.318531   6.097191
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769877   0.000000
    33  H    2.496095   3.097624   0.000000
    34  H    2.500428   2.556482   1.755922   0.000000
    35  H    4.688234   4.465226   2.860103   3.955579   0.000000
    36  H    4.361251   3.124279   3.824796   2.714844   4.217033
    37  H    6.412755   5.098903   5.389647   4.892753   4.248233
    38  H    8.318454   6.928738   8.456229   8.579633   6.803009
    39  H    9.056558   7.898809   8.969209   9.411556   6.960220
    40  H    9.913981   8.584002  10.111046  10.313894   8.344921
    41  H   10.980210   9.654655  10.621498  10.889316   8.381632
    42  H   10.384670   8.886052  10.194171  10.185035   8.249629
    43  H    7.400239   6.227348   6.793717   7.187764   4.577550
    44  H   11.289476   9.923946  10.441209  10.555840   8.066790
    45  H   10.482913   9.306575   9.144196   9.332791   6.667761
    46  O    8.620850   7.879624   6.681885   7.056383   4.365533
    47  H    9.591670   8.848338   7.625686   8.016573   5.266259
    48  H    8.376360   7.712430   6.326697   6.601488   4.329538
    49  Mg   7.444089   6.606503   5.848907   6.368013   3.223806
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553102   0.000000
    38  H    6.946056   5.847715   0.000000
    39  H    8.058885   6.814602   1.783703   0.000000
    40  H    8.709606   7.503672   1.767054   1.768087   0.000000
    41  H    9.075685   7.253449   3.093819   2.537114   2.489171
    42  H    8.113906   6.363021   2.534811   3.093718   2.489622
    43  H    5.738887   4.278347   2.673059   2.756469   4.018423
    44  H    8.460713   6.130476   4.762638   4.718993   4.999059
    45  H    7.422052   4.938795   5.979853   5.955519   6.762060
    46  O    5.864637   3.966535   7.519651   7.584413   8.804108
    47  H    6.786504   4.772109   8.036869   7.991962   9.195186
    48  H    5.529780   3.882090   8.138904   8.331209   9.519912
    49  Mg   5.178958   3.404928   5.744664   5.761222   7.079677
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760554   0.000000
    43  H    3.846616   3.784958   0.000000
    44  H    2.852522   2.922803   4.220099   0.000000
    45  H    4.929436   4.956266   4.251558   2.548155   0.000000
    46  O    7.636101   7.569355   5.019083   5.915341   3.555229
    47  H    7.788452   7.830872   5.578098   5.848448   3.349425
    48  H    8.475325   8.285502   5.674594   6.737726   4.382205
    49  Mg   6.247029   6.228533   3.137880   5.195144   3.474660
                   46         47         48         49
    46  O    0.000000
    47  H    0.976788   0.000000
    48  H    0.978576   1.602607   0.000000
    49  Mg   2.007117   2.729912   2.644856   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.256232   -3.150631   -1.686623
      2          6           0        3.744444   -3.540626   -0.272659
      3          6           0        2.394860   -2.954368    0.032243
      4          6           0        2.009474   -1.885541    0.824907
      5          7           0        1.205776   -3.401426   -0.561092
      6          6           0        0.168650   -2.617217   -0.148307
      7          7           0        0.620422   -1.669076    0.700041
      8          6           0        3.202237    3.745183   -2.216389
      9          6           0        3.388295    3.545476   -0.688260
     10          6           0        2.168884    2.982360   -0.011306
     11          6           0        1.804965    1.680710    0.288259
     12          7           0        1.085740    3.760681    0.422620
     13          6           0        0.127692    2.950640    0.959331
     14          7           0        0.529185    1.662468    0.897742
     15          6           0       -4.129594    0.063733   -3.259530
     16          6           0       -4.941046   -0.103677   -1.957644
     17          6           0       -4.076773   -0.162723   -0.726490
     18          6           0       -2.709808   -0.036875   -0.540413
     19          7           0       -4.590133   -0.375614    0.562662
     20          6           0       -3.569349   -0.372967    1.466960
     21          7           0       -2.395575   -0.168159    0.833145
     22          1           0        5.247900   -3.583630   -1.855176
     23          1           0        4.338526   -2.062761   -1.792667
     24          1           0        3.594841   -3.523638   -2.478880
     25          1           0        4.453299   -3.186464    0.483458
     26          1           0        3.711964   -4.634478   -0.179786
     27          1           0        2.631411   -1.294169    1.478369
     28          1           0        1.130162   -4.190596   -1.193966
     29          1           0       -0.854108   -2.754596   -0.461953
     30          1           0        2.970350    2.796391   -2.713730
     31          1           0        4.124468    4.142264   -2.653816
     32          1           0        2.395630    4.454490   -2.439115
     33          1           0        4.226001    2.861028   -0.514045
     34          1           0        3.667105    4.499757   -0.221706
     35          1           0        2.362327    0.779146    0.096427
     36          1           0        1.027432    4.771168    0.351739
     37          1           0       -0.807673    3.309754    1.359206
     38          1           0       -3.552661    0.996738   -3.257153
     39          1           0       -3.441698   -0.776396   -3.416157
     40          1           0       -4.808550    0.099120   -4.117099
     41          1           0       -5.545724   -1.020105   -2.019509
     42          1           0       -5.651535    0.730114   -1.861120
     43          1           0       -1.955388    0.150639   -1.287869
     44          1           0       -5.571499   -0.506049    0.786194
     45          1           0       -3.711000   -0.510957    2.527346
     46          8           0       -0.312809   -0.023456    3.451626
     47          1           0       -0.760228   -0.589318    4.110208
     48          1           0        0.301930    0.592141    3.899675
     49         12           0       -0.436975   -0.073744    1.448985
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2067854      0.1533275      0.1184411
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.2153789696 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12321 LenP2D=   47615.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.54D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983    0.004716   -0.001060    0.003386 Ang=   0.68 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.399590562     A.U. after   11 cycles
            NFock= 11  Conv=0.43D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12321 LenP2D=   47615.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000182438   -0.000201721   -0.000232107
      3        6          -0.000711259   -0.000172099   -0.001159633
      4        6          -0.000106173    0.000027903    0.000474343
      5        7           0.000643560    0.000715675    0.000548523
      6        6          -0.000132443   -0.000883717    0.000291384
      7        7           0.000815837    0.000234837   -0.000261465
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000103477   -0.000110932   -0.000205092
     10        6          -0.000066845   -0.000305073    0.000440223
     11        6           0.000158260    0.000128629   -0.000751322
     12        7           0.000353881   -0.000293017   -0.000306340
     13        6           0.000385149    0.000896532    0.000181317
     14        7          -0.000774666   -0.000948772    0.000299974
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000017029   -0.000077764    0.000069631
     17        6          -0.000122958   -0.000177935    0.000161759
     18        6           0.000342310    0.000057118   -0.000147914
     19        7          -0.000112130    0.000306701   -0.000187130
     20        6           0.000201929    0.000217671   -0.000234760
     21        7          -0.000507418   -0.000233051    0.001036410
     22        1          -0.000002027    0.000025721   -0.000072497
     23        1          -0.000031537    0.000136520    0.000007611
     24        1           0.000068045   -0.000002388   -0.000022965
     25        1          -0.000127060   -0.000076716   -0.000021156
     26        1           0.000063136   -0.000084064    0.000020947
     27        1           0.000006710    0.000370414    0.000245325
     28        1           0.000017643    0.000070872    0.000175417
     29        1           0.000061658   -0.000021759   -0.000105756
     30        1          -0.000003852   -0.000096533    0.000067033
     31        1           0.000002453   -0.000053865   -0.000036373
     32        1           0.000037554    0.000025344   -0.000036790
     33        1          -0.000124393    0.000033648   -0.000067124
     34        1           0.000065714    0.000071173   -0.000010180
     35        1          -0.000157673   -0.000137986    0.000176791
     36        1           0.000009763    0.000089458   -0.000067203
     37        1          -0.000008481   -0.000009069   -0.000184871
     38        1           0.000007533    0.000011538    0.000014190
     39        1           0.000010762    0.000003880    0.000009735
     40        1          -0.000002406    0.000007031    0.000020435
     41        1           0.000026465    0.000012396   -0.000013209
     42        1          -0.000006529    0.000005483   -0.000013858
     43        1           0.000013462    0.000033119    0.000013989
     44        1           0.000007115   -0.000030588    0.000017163
     45        1          -0.000065998   -0.000064096    0.000010858
     46        8          -0.001055651    0.001219229   -0.001348375
     47        1          -0.000565938   -0.001006859    0.000197566
     48        1           0.000570576    0.000096086   -0.000600536
     49       12           0.000651523    0.000169734    0.001318521
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001348375 RMS     0.000369462

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001956930 RMS     0.000218141
 Search for a local minimum.
 Step number  10 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10
 DE= -3.06D-04 DEPred=-1.72D-04 R= 1.78D+00
 TightC=F SS=  1.41D+00  RLast= 2.98D-01 DXNew= 3.4847D+00 8.9384D-01
 Trust test= 1.78D+00 RLast= 2.98D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00167   0.00230   0.00230   0.00230   0.00540
     Eigenvalues ---    0.00719   0.00755   0.00985   0.01142   0.01366
     Eigenvalues ---    0.01389   0.01412   0.01572   0.01624   0.01699
     Eigenvalues ---    0.01827   0.01847   0.01864   0.01883   0.01927
     Eigenvalues ---    0.01941   0.02051   0.02112   0.02173   0.02268
     Eigenvalues ---    0.02279   0.02293   0.02523   0.02632   0.03129
     Eigenvalues ---    0.03941   0.04029   0.04226   0.05098   0.05261
     Eigenvalues ---    0.05306   0.05330   0.05355   0.05358   0.05388
     Eigenvalues ---    0.05547   0.05552   0.05573   0.06496   0.08035
     Eigenvalues ---    0.08772   0.09418   0.09463   0.09487   0.09545
     Eigenvalues ---    0.12042   0.12245   0.12440   0.12840   0.12934
     Eigenvalues ---    0.12970   0.13445   0.15965   0.15976   0.15995
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16014   0.16027   0.16078
     Eigenvalues ---    0.16457   0.17185   0.18767   0.20443   0.22055
     Eigenvalues ---    0.22409   0.22754   0.22778   0.23047   0.23416
     Eigenvalues ---    0.23583   0.24022   0.24649   0.24832   0.24951
     Eigenvalues ---    0.25477   0.27402   0.27497   0.28014   0.31816
     Eigenvalues ---    0.31972   0.32196   0.33708   0.33716   0.33759
     Eigenvalues ---    0.33778   0.33848   0.33913   0.34021   0.34023
     Eigenvalues ---    0.34069   0.34090   0.34116   0.34200   0.34238
     Eigenvalues ---    0.34242   0.34394   0.35704   0.35950   0.36195
     Eigenvalues ---    0.36331   0.36355   0.36460   0.39286   0.39392
     Eigenvalues ---    0.40251   0.42763   0.42866   0.43024   0.45208
     Eigenvalues ---    0.45421   0.45492   0.45538   0.45578   0.45953
     Eigenvalues ---    0.49277   0.49478   0.49676   0.50894   0.53285
     Eigenvalues ---    0.53819   0.54362   0.550711000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-5.26181830D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.05283    0.46990   -0.98125    0.28405    0.17447
 Iteration  1 RMS(Cart)=  0.03488083 RMS(Int)=  0.00035341
 Iteration  2 RMS(Cart)=  0.00054130 RMS(Int)=  0.00011491
 New curvilinear step failed, DQL= 1.30D-06 SP=-6.76D-02.
 ITry= 1 IFail=1 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03275684 RMS(Int)=  0.00031644
 Iteration  2 RMS(Cart)=  0.00047703 RMS(Int)=  0.00011597
 New curvilinear step failed, DQL= 1.00D-06 SP=-7.76D-02.
 ITry= 2 IFail=1 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03064470 RMS(Int)=  0.00028287
 Iteration  2 RMS(Cart)=  0.00041738 RMS(Int)=  0.00011704
 New curvilinear step failed, DQL= 7.68D-07 SP=-8.87D-02.
 ITry= 3 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02854696 RMS(Int)=  0.00025279
 Iteration  2 RMS(Cart)=  0.00036235 RMS(Int)=  0.00011810
 New curvilinear step failed, DQL= 5.82D-07 SP=-1.01D-01.
 ITry= 4 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02646698 RMS(Int)=  0.00022625
 Iteration  2 RMS(Cart)=  0.00031195 RMS(Int)=  0.00011912
 New curvilinear step failed, DQL= 4.38D-07 SP=-1.15D-01.
 ITry= 5 IFail=1 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02440924 RMS(Int)=  0.00020331
 Iteration  2 RMS(Cart)=  0.00026619 RMS(Int)=  0.00012010
 New curvilinear step failed, DQL= 3.26D-07 SP=-1.29D-01.
 ITry= 6 IFail=1 DXMaxC= 9.98D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02237978 RMS(Int)=  0.00018396
 Iteration  2 RMS(Cart)=  0.00022508 RMS(Int)=  0.00012101
 New curvilinear step failed, DQL= 2.41D-07 SP=-1.44D-01.
 ITry= 7 IFail=1 DXMaxC= 9.29D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02038699 RMS(Int)=  0.00016814
 Iteration  2 RMS(Cart)=  0.00018865 RMS(Int)=  0.00012185
 New curvilinear step failed, DQL= 1.77D-07 SP=-1.60D-01.
 ITry= 8 IFail=1 DXMaxC= 8.61D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01844264 RMS(Int)=  0.00015566
 Iteration  2 RMS(Cart)=  0.00015687 RMS(Int)=  0.00012261
 New curvilinear step failed, DQL= 1.30D-07 SP=-1.74D-01.
 ITry= 9 IFail=1 DXMaxC= 7.93D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01656379 RMS(Int)=  0.00014621
 Iteration  2 RMS(Cart)=  0.00012974 RMS(Int)=  0.00012329
 New curvilinear step failed, DQL= 9.66D-08 SP=-1.84D-01.
 ITry=10 IFail=1 DXMaxC= 7.24D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00697895 RMS(Int)=  0.00803333 XScale=  5.00041156
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00697908 RMS(Int)=  0.00602603 XScale=  2.50022139
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00697972 RMS(Int)=  0.00402005 XScale=  1.66681173
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00698169 RMS(Int)=  0.00201762 XScale=  1.25007678
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00698892 RMS(Int)=  0.00016293 XScale=  0.99993007
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00019480 RMS(Int)=  0.00011029 XScale=  0.99980687
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000141 RMS(Int)=  0.00011027 XScale=  0.99985938
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001620 RMS(Int)=  0.00001907 XScale=  5.05431107
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001619 RMS(Int)=  0.00001448 XScale=  2.52720398
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001618 RMS(Int)=  0.00001000 XScale=  1.68483360
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001615 RMS(Int)=  0.00000583 XScale=  1.26364506
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001610 RMS(Int)=  0.00000346 XScale=  1.01092126
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000346 XScale=  1.01091268
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39530   0.00000   0.00000   0.00000   0.00007  -6.39523
    Y1       -5.00419   0.00001   0.00000   0.00000  -0.00005  -5.00424
    Z1        5.81252  -0.00019   0.00000   0.00000   0.00000   5.81251
    X8       -3.86636  -0.00013   0.00000   0.00000  -0.00005  -3.86641
    Y8        7.95279  -0.00004  -0.00001   0.00000   0.00011   7.95290
    Z8        5.10348  -0.00019   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00003   0.00000   0.00000  -0.00002   9.87685
   Y15        0.52832   0.00001   0.00000   0.00000  -0.00006   0.52825
   Z15        4.60239   0.00010   0.00000   0.00000   0.00000   4.60240
    R1        2.93566   0.00014   0.00249  -0.00083   0.00161   2.93727
    R2        2.06949  -0.00004   0.00046  -0.00037   0.00010   2.06959
    R3        2.07137   0.00014   0.00210  -0.00091   0.00119   2.07255
    R4        2.07375   0.00004   0.00233  -0.00157   0.00076   2.07450
    R5        2.83965  -0.00011   0.00020  -0.00031  -0.00014   2.83951
    R6        2.06976   0.00009   0.00212  -0.00122   0.00090   2.07066
    R7        2.07542   0.00008   0.00231  -0.00134   0.00096   2.07639
    R8        2.61796  -0.00030   0.00013  -0.00064  -0.00038   2.61758
    R9        2.64955   0.00053   0.00247  -0.00085   0.00152   2.65107
   R10        2.66707   0.00017   0.00141   0.00045   0.00193   2.66900
   R11        2.03840   0.00006   0.00173  -0.00114   0.00059   2.03899
   R12        2.57794  -0.00039  -0.00013  -0.00105  -0.00130   2.57663
   R13        1.91697   0.00007   0.00082  -0.00036   0.00046   1.91742
   R14        2.55132   0.00042   0.00272  -0.00120   0.00153   2.55284
   R15        2.03817   0.00006   0.00167  -0.00106   0.00061   2.03879
   R16        3.88388  -0.00038  -0.00299  -0.00210  -0.00504   3.87883
   R17        2.93345   0.00021   0.00155   0.00002   0.00160   2.93504
   R18        2.07124   0.00011   0.00168  -0.00077   0.00091   2.07215
   R19        2.06968  -0.00004   0.00052  -0.00045   0.00007   2.06975
   R20        2.07297   0.00005   0.00181  -0.00125   0.00056   2.07353
   R21        2.84234  -0.00010   0.00026  -0.00017   0.00017   2.84252
   R22        2.07058   0.00007   0.00182  -0.00096   0.00086   2.07145
   R23        2.07531   0.00004   0.00176  -0.00122   0.00055   2.07586
   R24        2.61607  -0.00018   0.00039  -0.00051   0.00010   2.61618
   R25        2.65052   0.00040   0.00364  -0.00200   0.00156   2.65208
   R26        2.67209  -0.00044   0.00055  -0.00111  -0.00043   2.67165
   R27        2.03553   0.00025   0.00287  -0.00104   0.00182   2.03735
   R28        2.57868  -0.00042   0.00056  -0.00151  -0.00105   2.57764
   R29        1.91740   0.00009   0.00140  -0.00072   0.00068   1.91809
   R30        2.55244   0.00061   0.00405  -0.00157   0.00249   2.55493
   R31        2.03860   0.00010   0.00260  -0.00146   0.00115   2.03975
   R32        3.89658  -0.00064  -0.00476  -0.00446  -0.00907   3.88751
   R33        2.91618  -0.00004  -0.00027  -0.00016  -0.00041   2.91576
   R34        2.07298   0.00001   0.00001   0.00001   0.00002   2.07300
   R35        2.07315  -0.00001  -0.00005   0.00001  -0.00004   2.07311
   R36        2.06807   0.00001   0.00013   0.00000   0.00014   2.06821
   R37        2.84477  -0.00001   0.00020  -0.00039  -0.00024   2.84453
   R38        2.07810   0.00000   0.00010   0.00000   0.00011   2.07821
   R39        2.07811   0.00000   0.00005  -0.00002   0.00003   2.07814
   R40        2.61784  -0.00011   0.00019  -0.00045  -0.00033   2.61751
   R41        2.65288   0.00006  -0.00015   0.00004  -0.00010   2.65278
   R42        2.67424   0.00003   0.00062  -0.00057  -0.00001   2.67423
   R43        2.03793   0.00001   0.00017  -0.00004   0.00013   2.03806
   R44        2.57708  -0.00013  -0.00065  -0.00007  -0.00068   2.57640
   R45        1.91792   0.00001   0.00008   0.00000   0.00007   1.91799
   R46        2.55037   0.00013   0.00062   0.00026   0.00089   2.55126
   R47        2.03839   0.00001   0.00006  -0.00001   0.00005   2.03844
   R48        3.88397  -0.00020  -0.00283  -0.00021  -0.00310   3.88087
   R49        1.84586   0.00037   0.00123   0.00034   0.00156   1.84743
   R50        1.84924  -0.00012   0.00212  -0.00152   0.00060   1.84984
   R51        3.79290   0.00196   0.00489   0.00538   0.01028   3.80318
    A1        1.91681  -0.00006  -0.00067   0.00029  -0.00037   1.91644
    A2        1.94115   0.00003   0.00057  -0.00071  -0.00014   1.94102
    A3        1.95328  -0.00005   0.00002  -0.00043  -0.00041   1.95287
    A4        1.88550   0.00000  -0.00070   0.00013  -0.00057   1.88493
    A5        1.87575   0.00008   0.00061   0.00067   0.00127   1.87702
    A6        1.88889   0.00002   0.00015   0.00011   0.00027   1.88915
    A7        1.96343  -0.00017  -0.00129   0.00021  -0.00110   1.96233
    A8        1.91129  -0.00001   0.00000   0.00051   0.00057   1.91186
    A9        1.91426   0.00009   0.00065  -0.00122  -0.00062   1.91364
   A10        1.89128   0.00015   0.00139   0.00164   0.00304   1.89432
   A11        1.92288  -0.00001  -0.00037  -0.00094  -0.00131   1.92157
   A12        1.85753  -0.00003  -0.00033  -0.00017  -0.00050   1.85702
   A13        2.30089   0.00035   0.00045   0.00263   0.00331   2.30420
   A14        2.15486  -0.00036  -0.00142  -0.00159  -0.00323   2.15163
   A15        1.82576   0.00000   0.00071  -0.00105  -0.00032   1.82544
   A16        1.91931  -0.00001  -0.00091   0.00096   0.00000   1.91931
   A17        2.22585   0.00007   0.00098  -0.00008   0.00098   2.22683
   A18        2.13764  -0.00006  -0.00013  -0.00081  -0.00087   2.13678
   A19        1.91072   0.00008   0.00022   0.00076   0.00095   1.91167
   A20        2.18375  -0.00004   0.00064  -0.00087  -0.00026   2.18349
   A21        2.18869  -0.00004  -0.00089   0.00008  -0.00083   2.18786
   A22        1.91712  -0.00011  -0.00092   0.00048  -0.00036   1.91676
   A23        2.16483   0.00012   0.00022   0.00062   0.00079   2.16562
   A24        2.20122  -0.00001   0.00073  -0.00112  -0.00043   2.20079
   A25        1.85169   0.00004   0.00090  -0.00106  -0.00022   1.85147
   A26        2.20578  -0.00033  -0.00062  -0.00146  -0.00168   2.20411
   A27        2.21672   0.00030   0.00035   0.00352   0.00343   2.22015
   A28        1.93979   0.00001   0.00022  -0.00037  -0.00015   1.93964
   A29        1.91653  -0.00004  -0.00036   0.00027  -0.00009   1.91644
   A30        1.95109  -0.00004  -0.00028  -0.00047  -0.00075   1.95035
   A31        1.88679  -0.00001  -0.00029   0.00002  -0.00027   1.88652
   A32        1.88813   0.00003   0.00014   0.00019   0.00033   1.88846
   A33        1.87930   0.00005   0.00058   0.00040   0.00098   1.88028
   A34        1.97583  -0.00024  -0.00134  -0.00095  -0.00214   1.97370
   A35        1.90553   0.00005   0.00002   0.00094   0.00099   1.90652
   A36        1.91437   0.00010   0.00073  -0.00063  -0.00001   1.91436
   A37        1.89062   0.00011   0.00114   0.00117   0.00226   1.89288
   A38        1.91765   0.00003  -0.00036  -0.00044  -0.00085   1.91680
   A39        1.85579  -0.00004  -0.00011   0.00001  -0.00008   1.85571
   A40        2.29499  -0.00004  -0.00127   0.00186   0.00089   2.29587
   A41        2.16224  -0.00002   0.00040  -0.00080  -0.00067   2.16157
   A42        1.82534   0.00006   0.00102  -0.00109  -0.00011   1.82523
   A43        1.92046  -0.00006  -0.00077   0.00072  -0.00009   1.92037
   A44        2.22991  -0.00008  -0.00092  -0.00121  -0.00202   2.22789
   A45        2.13273   0.00013   0.00129   0.00046   0.00186   2.13458
   A46        1.91182   0.00004  -0.00040   0.00092   0.00056   1.91238
   A47        2.18390   0.00002   0.00118  -0.00084   0.00033   2.18423
   A48        2.18746  -0.00006  -0.00084  -0.00008  -0.00092   2.18654
   A49        1.91720  -0.00025  -0.00105   0.00008  -0.00089   1.91631
   A50        2.16148   0.00017   0.00045   0.00064   0.00102   2.16250
   A51        2.20447   0.00008   0.00062  -0.00073  -0.00018   2.20429
   A52        1.84995   0.00021   0.00119  -0.00062   0.00047   1.85042
   A53        2.15178   0.00000  -0.00013   0.00150   0.00192   2.15370
   A54        2.28044  -0.00021  -0.00078  -0.00111  -0.00240   2.27804
   A55        1.94657   0.00001   0.00035   0.00014   0.00049   1.94706
   A56        1.94667   0.00001   0.00013   0.00006   0.00019   1.94686
   A57        1.91598   0.00002  -0.00013   0.00001  -0.00011   1.91587
   A58        1.89849   0.00000   0.00005   0.00005   0.00011   1.89860
   A59        1.87600  -0.00002  -0.00026  -0.00016  -0.00042   1.87558
   A60        1.87748  -0.00002  -0.00019  -0.00011  -0.00031   1.87718
   A61        1.97395  -0.00005   0.00108  -0.00115  -0.00018   1.97377
   A62        1.90931   0.00003  -0.00022   0.00083   0.00061   1.90992
   A63        1.90872   0.00002   0.00003  -0.00013  -0.00004   1.90868
   A64        1.90605   0.00002  -0.00048   0.00052   0.00008   1.90613
   A65        1.90592   0.00000  -0.00026  -0.00013  -0.00036   1.90556
   A66        1.85619  -0.00001  -0.00022   0.00013  -0.00011   1.85609
   A67        2.30880  -0.00001   0.00081  -0.00077  -0.00008   2.30872
   A68        2.14960   0.00001  -0.00061   0.00062   0.00013   2.14972
   A69        1.82479   0.00000  -0.00020   0.00014  -0.00006   1.82473
   A70        1.91884   0.00003   0.00016   0.00017   0.00036   1.91919
   A71        2.23064  -0.00004  -0.00032  -0.00031  -0.00064   2.23000
   A72        2.13356   0.00001   0.00015   0.00012   0.00027   2.13383
   A73        1.91231   0.00002   0.00039  -0.00024   0.00013   1.91244
   A74        2.18381  -0.00002  -0.00019   0.00002  -0.00016   2.18365
   A75        2.18705   0.00000  -0.00020   0.00023   0.00004   2.18709
   A76        1.91759   0.00000   0.00018   0.00000   0.00015   1.91775
   A77        2.15714   0.00006  -0.00004   0.00030   0.00028   2.15742
   A78        2.20843  -0.00006  -0.00014  -0.00031  -0.00044   2.20800
   A79        1.85125  -0.00005  -0.00053  -0.00007  -0.00059   1.85066
   A80        2.09228   0.00057   0.00186   0.00562   0.00728   2.09956
   A81        2.33929  -0.00052  -0.00129  -0.00531  -0.00647   2.33282
   A82        1.92141  -0.00018  -0.00400  -0.00170  -0.00546   1.91594
   A83        2.25219  -0.00066   0.00002  -0.00114  -0.00088   2.25131
   A84        2.10768   0.00083   0.00225   0.00120   0.00369   2.11137
   A85        1.89136   0.00019   0.00080   0.00376   0.00528   1.89664
   A86        1.92349  -0.00045  -0.00275  -0.00786  -0.01098   1.91252
   A87        1.92966   0.00001   0.00175   0.00464   0.00640   1.93606
   A88        1.98787  -0.00001   0.00037  -0.00069  -0.00010   1.98778
   A89        1.78919  -0.00028  -0.00074  -0.00140  -0.00247   1.78672
   A90        1.93807   0.00056   0.00053   0.00240   0.00303   1.94110
    D1        3.12270   0.00003   0.00040   0.00357   0.00400   3.12671
    D2        1.01850  -0.00003  -0.00051   0.00101   0.00049   1.01899
    D3       -1.01387  -0.00003  -0.00049   0.00162   0.00112  -1.01275
    D4        1.03643   0.00006   0.00135   0.00367   0.00504   1.04148
    D5       -1.06777  -0.00001   0.00044   0.00110   0.00153  -1.06624
    D6       -3.10014  -0.00001   0.00045   0.00172   0.00216  -3.09798
    D7       -1.07867   0.00005   0.00073   0.00432   0.00508  -1.07359
    D8        3.10031  -0.00001  -0.00018   0.00176   0.00157   3.10188
    D9        1.06794  -0.00001  -0.00016   0.00237   0.00220   1.07014
   D10       -1.81068   0.00017   0.00876   0.01402   0.02268  -1.78799
   D11        1.25863  -0.00003   0.00411   0.01380   0.01782   1.27645
   D12        0.30499   0.00015   0.00890   0.01592   0.02478   0.32978
   D13       -2.90888  -0.00005   0.00424   0.01569   0.01992  -2.88897
   D14        2.33074   0.00018   0.00909   0.01613   0.02519   2.35593
   D15       -0.88314  -0.00002   0.00444   0.01590   0.02033  -0.86281
   D16        3.06121   0.00025   0.00110   0.00445   0.00557   3.06678
   D17       -0.10987   0.00013   0.00322   0.00696   0.01014  -0.09973
   D18       -0.01808   0.00043   0.00514   0.00469   0.00989  -0.00818
   D19        3.09403   0.00032   0.00727   0.00720   0.01447   3.10850
   D20       -3.07249  -0.00034  -0.00556  -0.00504  -0.01070  -3.08319
   D21        0.07620  -0.00006   0.00130  -0.00084   0.00041   0.07661
   D22        0.01346  -0.00048  -0.00916  -0.00507  -0.01426  -0.00080
   D23       -3.12103  -0.00019  -0.00230  -0.00087  -0.00315  -3.12418
   D24        0.01622  -0.00024   0.00068  -0.00265  -0.00204   0.01417
   D25       -2.98929  -0.00026  -0.00381  -0.01050  -0.01437  -3.00366
   D26       -3.09766  -0.00013  -0.00133  -0.00501  -0.00637  -3.10403
   D27        0.18002  -0.00015  -0.00582  -0.01286  -0.01870   0.16132
   D28       -0.00382   0.00035   0.01010   0.00364   0.01372   0.00990
   D29       -3.14083   0.00024   0.00615   0.00686   0.01308  -3.12775
   D30        3.13065   0.00007   0.00321  -0.00058   0.00257   3.13322
   D31       -0.00637  -0.00004  -0.00074   0.00264   0.00194  -0.00443
   D32       -0.00740  -0.00007  -0.00656  -0.00062  -0.00712  -0.01452
   D33        2.99699  -0.00012  -0.00216   0.00678   0.00483   3.00182
   D34        3.12950   0.00004  -0.00251  -0.00392  -0.00646   3.12303
   D35       -0.14930   0.00000   0.00188   0.00348   0.00548  -0.14381
   D36        0.86558   0.00002   0.00910   0.00904   0.01805   0.88363
   D37        3.05148  -0.00017   0.00863   0.00551   0.01422   3.06569
   D38       -1.08246   0.00024   0.00849   0.00633   0.01485  -1.06762
   D39       -2.11205   0.00003   0.00368   0.00004   0.00356  -2.10849
   D40        0.07385  -0.00016   0.00321  -0.00348  -0.00027   0.07358
   D41        2.22309   0.00025   0.00307  -0.00266   0.00036   2.22345
   D42       -1.04059  -0.00004  -0.00014   0.00143   0.00126  -1.03933
   D43        1.06692  -0.00002   0.00043   0.00295   0.00341   1.07033
   D44        3.09397   0.00001   0.00072   0.00315   0.00387   3.09784
   D45       -3.12742  -0.00001   0.00030   0.00147   0.00175  -3.12568
   D46       -1.01992   0.00000   0.00088   0.00299   0.00390  -1.01602
   D47        1.00713   0.00004   0.00117   0.00319   0.00436   1.01149
   D48        1.07109  -0.00002  -0.00001   0.00109   0.00106   1.07215
   D49       -3.10460   0.00000   0.00057   0.00262   0.00321  -3.10138
   D50       -1.07755   0.00003   0.00086   0.00281   0.00367  -1.07387
   D51        1.63098  -0.00009  -0.00585  -0.02140  -0.02712   1.60386
   D52       -1.46693  -0.00012  -0.01065  -0.02041  -0.03096  -1.49789
   D53       -0.48495  -0.00007  -0.00580  -0.02280  -0.02857  -0.51352
   D54        2.70033  -0.00010  -0.01060  -0.02181  -0.03240   2.66792
   D55       -2.50539  -0.00010  -0.00612  -0.02322  -0.02927  -2.53467
   D56        0.67989  -0.00013  -0.01092  -0.02223  -0.03311   0.64678
   D57       -3.10847   0.00010   0.00159   0.00399   0.00552  -3.10295
   D58        0.01860  -0.00006  -0.00964   0.00165  -0.00802   0.01058
   D59       -0.00434   0.00012   0.00571   0.00313   0.00879   0.00445
   D60        3.12272  -0.00004  -0.00552   0.00079  -0.00474   3.11798
   D61        3.11163  -0.00003   0.00463  -0.00341   0.00126   3.11289
   D62       -0.03494  -0.00004   0.00025  -0.00303  -0.00274  -0.03768
   D63        0.00385  -0.00005   0.00097  -0.00271  -0.00173   0.00212
   D64        3.14046  -0.00007  -0.00340  -0.00233  -0.00574   3.13472
   D65        0.00329  -0.00015  -0.01029  -0.00243  -0.01266  -0.00936
   D66        3.10123  -0.00019  -0.00547  -0.00752  -0.01286   3.08837
   D67       -3.12473   0.00000   0.00034  -0.00023   0.00006  -3.12467
   D68       -0.02679  -0.00004   0.00516  -0.00532  -0.00015  -0.02694
   D69       -0.00195  -0.00004  -0.00759   0.00130  -0.00626  -0.00821
   D70       -3.13478  -0.00002  -0.00294   0.00161  -0.00136  -3.13613
   D71       -3.13855  -0.00003  -0.00323   0.00092  -0.00225  -3.14080
   D72        0.01181  -0.00001   0.00143   0.00124   0.00265   0.01446
   D73       -0.00079   0.00011   0.01078   0.00067   0.01138   0.01060
   D74       -3.09427   0.00015   0.00539   0.00619   0.01145  -3.08282
   D75        3.13177   0.00009   0.00598   0.00035   0.00634   3.13811
   D76        0.03829   0.00013   0.00060   0.00587   0.00641   0.04470
   D77       -0.15203  -0.00026   0.00073  -0.00690  -0.00632  -0.15835
   D78       -2.29945   0.00018   0.00290   0.00090   0.00398  -2.29547
   D79        1.88862  -0.00031   0.00274  -0.00075   0.00195   1.89057
   D80        2.93424  -0.00030   0.00694  -0.01332  -0.00646   2.92777
   D81        0.78681   0.00014   0.00911  -0.00551   0.00384   0.79065
   D82       -1.30830  -0.00035   0.00895  -0.00716   0.00181  -1.30650
   D83       -1.06530   0.00001  -0.00034   0.00068   0.00032  -1.06498
   D84        3.08923  -0.00001  -0.00029   0.00018  -0.00010   3.08914
   D85        1.06275  -0.00002   0.00008  -0.00037  -0.00029   1.06246
   D86        1.06134   0.00002   0.00007   0.00088   0.00094   1.06228
   D87       -1.06731   0.00000   0.00012   0.00039   0.00052  -1.06678
   D88       -3.09379  -0.00001   0.00049  -0.00016   0.00033  -3.09346
   D89        3.14057   0.00001  -0.00017   0.00078   0.00061   3.14117
   D90        1.01192   0.00000  -0.00012   0.00029   0.00019   1.01211
   D91       -1.01456  -0.00001   0.00026  -0.00026  -0.00001  -1.01457
   D92        0.05780   0.00001   0.00124   0.00159   0.00287   0.06067
   D93       -3.08677  -0.00003   0.00242  -0.00234   0.00014  -3.08664
   D94        2.18827   0.00003   0.00134   0.00226   0.00359   2.19186
   D95       -0.95630  -0.00001   0.00251  -0.00168   0.00085  -0.95545
   D96       -2.07182   0.00003   0.00066   0.00263   0.00331  -2.06852
   D97        1.06679  -0.00002   0.00183  -0.00130   0.00057   1.06736
   D98        3.13755   0.00007   0.00218  -0.00061   0.00165   3.13920
   D99        0.01416   0.00001   0.00242   0.00018   0.00261   0.01677
   D100      -0.00146   0.00011   0.00117   0.00280   0.00402   0.00256
   D101      -3.12486   0.00005   0.00141   0.00358   0.00497  -3.11988
   D102      -3.13782  -0.00007  -0.00094   0.00003  -0.00098  -3.13880
   D103      -0.00181   0.00002  -0.00053   0.00210   0.00155  -0.00026
   D104       0.00149  -0.00010  -0.00005  -0.00298  -0.00307  -0.00157
   D105       3.13751  -0.00002   0.00037  -0.00091  -0.00054   3.13696
   D106       0.00092  -0.00007  -0.00187  -0.00163  -0.00354  -0.00263
   D107       3.11730  -0.00001  -0.00028   0.00644   0.00608   3.12338
   D108       3.12551  -0.00002  -0.00210  -0.00237  -0.00445   3.12106
   D109      -0.04130   0.00004  -0.00050   0.00571   0.00518  -0.03612
   D110      -0.00099   0.00006  -0.00115   0.00209   0.00096  -0.00002
   D111       3.13474   0.00006  -0.00009   0.00020   0.00015   3.13490
   D112      -3.13699  -0.00002  -0.00157   0.00003  -0.00156  -3.13855
   D113      -0.00126  -0.00003  -0.00051  -0.00186  -0.00237  -0.00363
   D114       0.00005   0.00001   0.00182  -0.00029   0.00153   0.00159
   D115      -3.11113  -0.00010  -0.00005  -0.01029  -0.01027  -3.12140
   D116      -3.13546   0.00001   0.00073   0.00166   0.00237  -3.13309
   D117       0.03654  -0.00009  -0.00115  -0.00834  -0.00943   0.02711
   D118      -1.14037   0.00011   0.00686   0.01339   0.02019  -1.12018
   D119       0.98943   0.00001   0.00675   0.01189   0.01877   1.00820
   D120       2.99848   0.00003   0.00612   0.01129   0.01762   3.01610
   D121       1.96752   0.00021   0.00892   0.02436   0.03318   2.00070
   D122      -2.18586   0.00012   0.00881   0.02286   0.03176  -2.15410
   D123      -0.17681   0.00013   0.00819   0.02227   0.03061  -0.14620
   D124      -1.30711   0.00060   0.01304   0.04863   0.06189  -1.24523
   D125       2.96302   0.00052   0.01164   0.04307   0.05438   3.01741
   D126       0.83365   0.00042   0.01075   0.04351   0.05444   0.88810
   D127       1.76126   0.00042   0.00428   0.01705   0.02153   1.78279
   D128      -0.25179   0.00034   0.00288   0.01150   0.01402  -0.23777
   D129      -2.38116   0.00024   0.00199   0.01193   0.01408  -2.36708
         Item               Value     Threshold  Converged?
 Maximum Force            0.001957     0.000450     NO 
 RMS     Force            0.000221     0.000300     YES
 Maximum Displacement     0.145495     0.001800     NO 
 RMS     Displacement     0.034935     0.001200     NO 
 Predicted change in Energy=-1.602844D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648129    3.075850
      2          6           0       -3.180393   -3.209407    1.640792
      3          6           0       -1.926734   -2.690744    0.994925
      4          6           0       -1.713233   -1.712779    0.037492
      5          7           0       -0.640101   -3.110523    1.364318
      6          6           0        0.289381   -2.410218    0.653854
      7          7           0       -0.327412   -1.531159   -0.165763
      8          6           0       -2.046016    4.208493    2.700645
      9          6           0       -2.578638    3.921325    1.270208
     10          6           0       -1.568196    3.236741    0.391028
     11          6           0       -1.324216    1.896537    0.144150
     12          7           0       -0.594020    3.916626   -0.356184
     13          6           0        0.187510    3.014440   -1.016363
     14          7           0       -0.221655    1.758072   -0.729896
     15          6           0        5.226603    0.279539    2.435484
     16          6           0        5.714336   -0.008405    1.000243
     17          6           0        4.589406   -0.126616    0.007081
     18          6           0        3.218993    0.034522    0.127802
     19          7           0        4.788863   -0.449079   -1.344532
     20          6           0        3.587908   -0.478162   -1.989233
     21          7           0        2.594385   -0.188079   -1.122374
     22          1           0       -4.314929   -3.040643    3.499067
     23          1           0       -3.450656   -1.553423    3.068061
     24          1           0       -2.566621   -2.937971    3.748651
     25          1           0       -4.035424   -2.932384    1.014022
     26          1           0       -3.162109   -4.307564    1.672822
     27          1           0       -2.456528   -1.160643   -0.516467
     28          1           0       -0.435588   -3.836057    2.043510
     29          1           0        1.354658   -2.554794    0.744755
     30          1           0       -1.754337    3.280920    3.207515
     31          1           0       -2.827294    4.691053    3.297591
     32          1           0       -1.176762    4.877903    2.684008
     33          1           0       -3.468322    3.284502    1.337213
     34          1           0       -2.905174    4.859687    0.801645
     35          1           0       -1.846822    1.046091    0.551545
     36          1           0       -0.492918    4.925458   -0.403908
     37          1           0        1.013013    3.287354   -1.656006
     38          1           0        4.679566    1.228682    2.492501
     39          1           0        4.580172   -0.523758    2.810109
     40          1           0        6.085067    0.354192    3.110229
     41          1           0        6.302438   -0.937661    0.993230
     42          1           0        6.396726    0.792158    0.679629
     43          1           0        2.660948    0.305886    1.009900
     44          1           0        5.690194   -0.629738   -1.774766
     45          1           0        3.479342   -0.697253   -3.039849
     46          8           0       -0.023791   -0.194184   -3.221075
     47          1           0        0.217587   -0.864376   -3.890636
     48          1           0       -0.700686    0.410838   -3.587120
     49         12           0        0.552084   -0.061671   -1.297229
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554338   0.000000
     3  C    2.540926   1.502603   0.000000
     4  C    3.591471   2.638754   1.385163   0.000000
     5  N    3.267000   2.557205   1.402886   2.205849   0.000000
     6  C    4.406579   3.694872   2.259688   2.208345   1.363496
     7  N    4.593440   3.770896   2.291214   1.412373   2.221105
     8  C    6.996056   7.578611   7.107965   6.501122   7.571681
     9  C    6.860541   7.165667   6.649828   5.831950   7.294770
    10  C    6.718472   6.761207   5.968946   4.964249   6.488175
    11  C    5.787265   5.635246   4.704252   3.631786   5.198795
    12  N    7.915809   7.839489   6.874515   5.753070   7.234851
    13  C    7.846533   7.559068   6.408153   5.202887   6.623273
    14  N    6.625713   6.249012   5.066978   3.854932   5.316394
    15  C    9.117424   9.136841   7.878326   7.607958   6.859893
    16  C    9.698445   9.474857   8.098204   7.681182   7.080576
    17  C    8.908082   8.517181   7.071821   6.499238   6.171996
    18  C    7.712969   7.332418   5.887060   5.233361   5.129608
    19  N    9.548546   8.946542   7.456364   6.766401   6.625316
    20  C    8.886747   8.151484   6.649210   5.808098   6.004306
    21  N    7.708471   7.078952   5.584514   4.714400   5.018586
    22  H    1.095179   2.183768   3.478022   4.529299   4.250459
    23  H    1.096748   2.202822   2.813136   3.496911   3.636829
    24  H    1.097780   2.212118   2.837884   4.000259   3.070228
    25  H    2.180829   1.095746   2.122576   2.798860   3.417991
    26  H    2.184385   1.098776   2.144715   3.392117   2.808666
    27  H    3.997243   3.061892   2.214993   1.078986   3.261716
    28  H    3.342346   2.844087   2.152856   3.188228   1.014656
    29  H    5.282006   4.668843   3.293722   3.259014   2.161425
    30  H    6.150402   6.827342   6.370717   5.915045   6.744585
    31  H    7.363621   8.080033   7.784870   7.271756   8.329822
    32  H    7.852867   8.396870   7.791013   7.122425   8.114465
    33  H    6.182722   6.507374   6.180390   5.453662   6.992561
    34  H    7.859312   8.117277   7.616016   6.723240   8.304902
    35  H    4.731061   4.590657   3.763895   2.809530   4.403886
    36  H    8.821990   8.807914   7.875219   6.763888   8.229536
    37  H    8.772457   8.406036   7.169881   5.941522   7.265533
    38  H    8.966295   9.066477   7.826099   7.452996   6.957036
    39  H    8.247118   8.294961   7.094402   6.979120   6.002742
    40  H    9.933898  10.035300   8.828086   8.632935   7.764042
    41  H   10.054559   9.772628   8.413832   8.109576   7.284084
    42  H   10.641624  10.423894   9.028289   8.512255   8.075683
    43  H    7.038345   6.846647   5.479675   4.914677   4.763862
    44  H   10.485570   9.849266   8.362806   7.698570   7.488710
    45  H    9.397661   8.518884   7.034135   6.120797   6.495411
    46  O    7.547551   6.534023   5.256297   3.972229   5.469067
    47  H    8.042801   6.902328   5.639365   4.458480   5.778870
    48  H    7.807288   6.825407   5.667286   4.321205   6.076215
    49  Mg   6.427129   5.698385   4.279080   3.104722   4.219079
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350907   0.000000
     8  C    7.311002   6.641799   0.000000
     9  C    6.978098   6.071212   1.553158   0.000000
    10  C    5.950447   4.958068   2.550871   1.504195   0.000000
    11  C    4.627270   3.583122   3.521619   2.634644   1.384421
    12  N    6.467575   5.457629   3.396716   2.565907   1.403420
    13  C    5.676876   4.653079   4.497838   3.701678   2.261122
    14  N    4.421602   3.338934   4.593633   3.772989   2.292620
    15  C    5.897894   6.394700   8.270307   8.691505   7.687271
    16  C    5.942964   6.338854   8.994256   9.180908   7.996086
    17  C    4.911554   5.116416   8.371217   8.328395   7.026781
    18  C    3.851767   3.887740   7.194572   7.072825   5.765473
    19  N    5.299524   5.360659   9.207171   8.956415   7.550473
    20  C    4.647476   4.445625   8.700620   8.246559   6.786130
    21  N    3.661411   3.354976   7.448398   7.026508   5.598827
    22  H    5.449068   5.622260   7.637762   7.513423   7.523962
    23  H    4.533252   4.495862   5.942027   5.827998   5.801365
    24  H    4.244178   4.723962   7.241636   7.293337   7.099123
    25  H    4.371077   4.135780   7.602273   7.011504   6.673338
    26  H    4.068292   4.373137   8.650162   8.259367   7.816655
    27  H    3.235908   2.189386   6.272635   5.388277   4.577081
    28  H    2.118900   3.194548   8.230436   8.085025   7.351052
    29  H    1.078880   2.169385   7.818704   7.595199   6.496929
    30  H    6.564070   6.047415   1.096533   2.200625   2.822977
    31  H    8.193354   7.547195   1.095265   2.182795   3.485464
    32  H    7.706349   7.065315   1.097264   2.208875   2.846821
    33  H    6.856905   5.942630   2.176157   1.096162   2.123211
    34  H    7.942200   6.958710   2.183669   1.098499   2.142444
    35  H    4.064468   3.076582   3.828720   3.052704   2.214124
    36  H    7.452717   6.463127   3.544630   2.856776   2.154045
    37  H    6.190430   5.218777   5.402459   4.675960   3.294777
    38  H    5.991322   6.304992   7.359079   7.837465   6.890793
    39  H    5.159365   5.827096   8.143251   8.566132   7.602351
    40  H    6.875007   7.443558   9.007658   9.548293   8.618328
    41  H    6.200037   6.756509   9.954640  10.127190   8.929455
    42  H    6.896052   7.164253   9.329295   9.523530   8.336622
    43  H    3.623302   3.699623   6.343852   6.371218   5.182526
    44  H    6.183614   6.293888  10.163007   9.917541   8.504384
    45  H    5.172383   4.842225   9.356772   8.752540   7.261189
    46  O    4.474814   3.348824   7.651126   6.605777   5.215720
    47  H    4.800747   3.823128   8.619912   7.573382   6.191997
    48  H    5.188878   3.951756   7.467803   6.280434   4.956205
    49  Mg   3.064541   2.052589   6.400579   5.679560   4.269112
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205511   0.000000
    13  C    2.209482   1.364026   0.000000
    14  N    1.413778   2.222087   1.352013   0.000000
    15  C    7.125877   7.409553   6.692338   6.472187   0.000000
    16  C    7.341860   7.552557   6.614386   6.430382   1.542956
    17  C    6.251628   6.583895   5.503668   5.219338   2.543250
    18  C    4.910001   5.462970   4.402149   3.942630   3.068538
    19  N    6.714747   7.000832   5.768545   5.509500   3.874406
    20  C    5.858283   6.282479   4.970659   4.593413   4.778865
    21  N    4.615749   5.253721   4.007545   3.445522   4.450347
    22  H    6.676495   8.781328   8.793469   7.593859  10.158526
    23  H    4.997323   7.057426   7.126300   5.984725   8.891273
    24  H    6.156985   8.229601   8.106898   6.899933   8.532943
    25  H    5.605872   7.786505   7.571020   6.291778   9.905662
    26  H    6.648726   8.851511   8.489017   7.156205   9.591332
    27  H    3.326394   5.410480   4.967107   3.682270   8.355755
    28  H    6.104086   8.117126   7.528638   6.247546   7.010861
    29  H    5.229861   6.847533   5.956521   4.822881   5.087628
    30  H    3.389060   3.801369   4.656493   4.491257   7.637921
    31  H    4.473562   4.351703   5.523611   5.622489   9.223337
    32  H    3.919333   3.241359   4.361936   4.722322   7.887319
    33  H    2.819049   3.395406   4.356301   4.140504   9.264865
    34  H    3.422278   2.751611   4.034201   4.378002   9.474861
    35  H    1.078122   3.260898   3.235930   2.188647   7.360039
    36  H    3.188382   1.015007   2.118979   3.195650   7.896811
    37  H    3.261529   2.160574   1.079389   2.172737   6.598605
    38  H    6.481218   6.568924   5.973243   5.889488   1.096983
    39  H    6.915704   7.517625   6.815880   6.387169   1.097043
    40  H    8.128587   8.325693   7.673778   7.516128   1.094447
    41  H    8.180432   8.540853   7.553140   7.266356   2.172348
    42  H    7.817885   7.726949   6.809500   6.835402   2.171403
    43  H    4.377353   5.049599   4.190454   3.666761   2.935229
    44  H    7.698457   7.884995   6.643398   6.460909   4.332194
    45  H    6.319791   6.714329   5.357921   5.006184   5.829777
    46  O    4.169767   5.042968   3.898804   3.171187   7.732252
    47  H    5.126333   6.000753   4.827791   4.130429   8.149759
    48  H    4.064291   4.768740   3.765159   3.195033   8.451139
    49  Mg   3.071262   4.245700   3.110347   2.057183   5.991719
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505261   0.000000
    18  C    2.643810   1.385125   0.000000
    19  N    2.559035   1.403789   2.205931   0.000000
    20  C    3.698558   2.260941   2.209249   1.363370   0.000000
    21  N    3.777814   2.293372   1.415142   2.221083   1.350068
    22  H   10.771478   9.998634   8.808067  10.632765   9.957037
    23  H    9.521556   8.720549   7.459954   9.411708   8.733488
    24  H    9.203823   8.550543   7.444434   9.286456   8.766540
    25  H   10.178785   9.125456   7.887616   9.465603   8.553242
    26  H    9.885666   8.963314   7.871420   9.338645   8.581242
    27  H    8.389939   7.140623   5.835670   7.327190   6.258597
    28  H    7.318530   6.569440   5.657497   7.088395   6.612639
    29  H    5.055310   4.111423   3.249759   4.537943   4.095669
    30  H    8.454157   7.880174   6.690122   8.800425   8.347243
    31  H   10.016095   9.436357   8.263681  10.294470   9.789081
    32  H    8.613844   8.090726   7.022478   8.955142   8.557377
    33  H    9.761045   8.850534   7.532943   9.450529   8.661020
    34  H    9.901197   9.036774   7.825708   9.591000   8.856735
    35  H    7.647509   6.564808   5.183176   7.061371   6.189927
    36  H    8.052617   7.177909   6.162974   7.593920   6.954531
    37  H    6.326146   5.216478   4.316160   5.321183   4.573864
    38  H    2.197263   2.832362   3.025077   4.189230   4.918432
    39  H    2.197164   2.831037   3.059290   4.160549   4.901056
    40  H    2.172777   3.478175   4.148667   4.708533   5.738739
    41  H    1.099741   2.136531   3.346900   2.827500   4.058928
    42  H    1.099705   2.136088   3.313082   2.867598   4.077499
    43  H    3.069536   2.216225   1.078494   3.262108   3.235550
    44  H    2.843820   2.154030   3.188705   1.014956   2.118626
    45  H    4.668195   3.292666   3.261485   2.156510   1.078693
    46  O    7.126019   5.630910   4.667219   5.171850   3.826546
    47  H    7.407269   5.903329   5.095518   5.248970   3.888902
    48  H    7.897605   6.418116   5.413515   5.991979   4.662146
    49  Mg   5.650669   4.243278   3.025288   4.254718   3.141428
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.788256   0.000000
    23  H    7.481072   1.773289   0.000000
    24  H    7.610833   1.769014   1.778115   0.000000
    25  H    7.486639   2.503057   2.542157   3.104128   0.000000
    26  H    7.610551   2.503848   3.100846   2.557236   1.757219
    27  H    5.179259   4.807554   3.740510   4.621932   2.823894
    28  H    5.701867   4.219078   3.918005   2.873216   3.851661
    29  H    3.259514   6.321907   5.430612   4.954458   5.409997
    30  H    7.049345   6.826697   5.125214   6.295016   6.972798
    31  H    8.528577   7.876088   6.279709   7.646791   8.049289
    32  H    7.373892   8.556622   6.832280   8.009560   8.483005
    33  H    7.407078   6.737790   5.138255   6.734038   6.251058
    34  H    7.708887   8.466328   6.823648   8.342837   7.876479
    35  H    4.904029   5.610778   3.957602   5.158716   4.564222
    36  H    6.016302   9.659179   7.923300   9.131128   8.735304
    37  H    3.855404   9.747066   8.103967   8.987702   8.443987
    38  H    4.407098  10.007060   8.612311   8.452582   9.769924
    39  H    4.418195   9.269961   8.100676   7.601706   9.124467
    40  H    5.513061  10.946964   9.724752   9.278881  10.845276
    41  H    4.334433  11.109916   9.990343   9.500200  10.528568
    42  H    4.320403  11.720885  10.400832  10.182060  11.082138
    43  H    2.189754   8.127611   6.711540   6.734304   7.438266
    44  H    3.194481  11.564093  10.385630  10.198582  10.376279
    45  H    2.172353  10.440285   9.277094   9.362597   8.826177
    46  O    3.355508   8.466198   7.290005   7.910211   6.444143
    47  H    3.710771   8.937984   7.896472   8.391086   6.813254
    48  H    4.158265   8.671189   7.464054   8.277063   6.593036
    49  Mg   2.053667   7.454297   6.107619   6.592445   5.884565
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.897941   0.000000
    28  H    2.791710   4.218474   0.000000
    29  H    4.933021   4.249645   2.556047   0.000000
    30  H    7.869065   5.838544   7.331123   7.055962   0.000000
    31  H    9.150250   6.994774   8.944528   8.746885   1.774212
    32  H    9.451820   6.953049   8.768847   8.087879   1.777078
    33  H    7.605647   4.921298   7.771660   7.596679   2.536886
    34  H    9.212136   6.179246   9.124530   8.551254   3.099217
    35  H    5.625732   2.526275   5.296500   4.822155   3.472347
    36  H    9.832908   6.396019   9.097103   7.790195   4.163899
    37  H    9.284154   5.755080   8.156461   6.325431   5.595722
    38  H    9.633990   8.104727   7.212348   5.331446   6.791026
    39  H    8.692153   7.809409   6.059442   4.335289   7.399967
    40  H   10.455064   9.402473   7.824003   6.036094   8.368480
    41  H   10.069545   8.890916   7.409776   5.211275   9.360081
    42  H   10.879564   9.144626   8.364272   6.052171   8.889543
    43  H    7.458645   5.537966   5.273763   3.155976   5.759781
    44  H   10.187028   8.260403   7.898412   5.371284   9.774324
    45  H    8.908001   6.466586   7.142779   4.721013   9.069002
    46  O    7.121739   3.763928   6.414723   4.816681   7.509854
    47  H    7.364099   4.315516   6.668704   5.063329   8.453148
    48  H    7.482574   3.870587   7.057647   5.637780   7.450813
    49  Mg   6.375267   3.296828   5.136343   3.321067   6.065081
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770777   0.000000
    33  H    2.496474   3.099037   0.000000
    34  H    2.502849   2.555589   1.756467   0.000000
    35  H    4.667745   4.436121   2.873504   3.965624   0.000000
    36  H    4.382391   3.163089   3.818019   2.697529   4.218463
    37  H    6.423119   5.114752   5.389038   4.885127   4.251494
    38  H    8.305970   6.902904   8.482286   8.577382   6.811343
    39  H    9.072070   7.895324   9.024995   9.436409   6.990836
    40  H    9.913307   8.566201  10.148771  10.317630   8.363041
    41  H   10.970165   9.623823  10.649542  10.882374   8.398857
    42  H   10.350732   8.835642  10.196243  10.153080   8.248453
    43  H    7.388100   6.199516   6.822554   7.194594   4.591076
    44  H   11.251099   9.867617  10.434755  10.519127   8.063915
    45  H   10.438900   9.247930   9.125956   9.295090   6.656228
    46  O    8.614998   7.869271   6.689099   7.072924   4.369712
    47  H    9.581477   8.839906   7.624272   8.033307   5.257817
    48  H    8.381047   7.714167   6.337729   6.626709   4.341165
    49  Mg   7.424348   6.575603   5.856690   6.370060   3.224879
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553226   0.000000
    38  H    6.986410   5.906933   0.000000
    39  H    8.109260   6.869890   1.783760   0.000000
    40  H    8.747315   7.552891   1.766848   1.767931   0.000000
    41  H    9.083228   7.269610   3.094280   2.537433   2.489542
    42  H    8.107121   6.376956   2.534895   3.093614   2.489329
    43  H    5.769416   4.325725   2.669172   2.759073   4.017251
    44  H    8.424388   6.101945   4.762841   4.718523   4.998722
    45  H    7.371696   4.886194   5.979687   5.955160   6.761567
    46  O    5.862358   3.955441   7.535985   7.594753   8.815003
    47  H    6.795900   4.781541   8.064402   8.003009   9.215440
    48  H    5.527910   3.865270   8.159521   8.347782   9.534366
    49  Mg   5.173152   3.399580   5.750058   5.771416   7.086080
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760543   0.000000
    43  H    3.848005   3.781743   0.000000
    44  H    2.851572   2.923188   4.219726   0.000000
    45  H    4.928832   4.956207   4.251649   2.548108   0.000000
    46  O    7.637690   7.577032   5.035777   5.910257   3.543708
    47  H    7.802752   7.862136   5.599534   5.872085   3.375028
    48  H    8.475955   8.289983   5.695980   6.723896   4.358900
    49  Mg   6.251411   6.228710   3.147260   5.191427   3.465477
                   46         47         48         49
    46  O    0.000000
    47  H    0.977615   0.000000
    48  H    0.978891   1.600475   0.000000
    49  Mg   2.012555   2.735322   2.652603   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.265358   -3.176024   -1.643584
      2          6           0        3.722885   -3.576508   -0.243119
      3          6           0        2.381481   -2.965407    0.048442
      4          6           0        2.004430   -1.886549    0.831113
      5          7           0        1.191684   -3.394818   -0.558253
      6          6           0        0.159774   -2.603138   -0.148954
      7          7           0        0.617616   -1.654919    0.697338
      8          6           0        3.184698    3.708322   -2.262261
      9          6           0        3.372760    3.564205   -0.727281
     10          6           0        2.162682    2.998939   -0.035335
     11          6           0        1.810362    1.698211    0.281841
     12          7           0        1.078163    3.775191    0.401518
     13          6           0        0.129992    2.965389    0.954471
     14          7           0        0.536082    1.677230    0.893838
     15          6           0       -4.132954   -0.014731   -3.256654
     16          6           0       -4.939792   -0.137461   -1.947203
     17          6           0       -4.070122   -0.172853   -0.719102
     18          6           0       -2.701356   -0.054626   -0.542826
     19          7           0       -4.579144   -0.344937    0.577782
     20          6           0       -3.554013   -0.330527    1.476490
     21          7           0       -2.380761   -0.155748    0.831808
     22          1           0        5.248379   -3.631114   -1.804761
     23          1           0        4.377212   -2.088395   -1.729658
     24          1           0        3.605622   -3.518596   -2.451367
     25          1           0        4.428746   -3.252384    0.529775
     26          1           0        3.663172   -4.671176   -0.169328
     27          1           0        2.629923   -1.294346    1.480931
     28          1           0        1.111038   -4.184185   -1.190648
     29          1           0       -0.864032   -2.733957   -0.463105
     30          1           0        2.971842    2.738354   -2.727278
     31          1           0        4.099840    4.107742   -2.712354
     32          1           0        2.364255    4.393975   -2.508721
     33          1           0        4.225751    2.905138   -0.528259
     34          1           0        3.628561    4.540070   -0.292594
     35          1           0        2.371935    0.798253    0.089336
     36          1           0        1.014122    4.785271    0.324857
     37          1           0       -0.803987    3.322452    1.361005
     38          1           0       -3.545114    0.911089   -3.282637
     39          1           0       -3.455957   -0.866949   -3.394135
     40          1           0       -4.815798    0.005688   -4.111711
     41          1           0       -5.555629   -1.047977   -1.980922
     42          1           0       -5.639932    0.707039   -1.869910
     43          1           0       -1.949698    0.109159   -1.298692
     44          1           0       -5.560689   -0.459492    0.809261
     45          1           0       -3.691525   -0.438507    2.540920
     46          8           0       -0.297382    0.006598    3.457186
     47          1           0       -0.711189   -0.583045    4.118108
     48          1           0        0.307560    0.632730    3.904658
     49         12           0       -0.424828   -0.054756    1.449608
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2060562      0.1537956      0.1185654
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.2716772032 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12321 LenP2D=   47607.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.55D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.004868   -0.000860   -0.000012 Ang=   0.57 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.399772637     A.U. after   10 cycles
            NFock= 10  Conv=0.72D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12321 LenP2D=   47607.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000057446   -0.000112776    0.000130025
      3        6          -0.000158404    0.000419691    0.000016481
      4        6           0.000369362    0.000084754    0.000155886
      5        7           0.000191997   -0.000758122   -0.000455733
      6        6          -0.000145222    0.000605169    0.000379224
      7        7           0.000090432   -0.000770955   -0.000233622
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000028243    0.000093870   -0.000031731
     10        6          -0.000217107    0.000063705   -0.000523868
     11        6           0.000932739   -0.000077657    0.000785306
     12        7          -0.000330264    0.000034250   -0.000311192
     13        6           0.000932668   -0.000345834    0.001154947
     14        7          -0.001583341    0.000342868   -0.001155142
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000051026    0.000008621   -0.000063814
     17        6          -0.000054923    0.000173915    0.000005139
     18        6          -0.000031647   -0.000238302    0.000021616
     19        7           0.000169668   -0.000036839   -0.000076074
     20        6          -0.000246650    0.000251435   -0.000171531
     21        7           0.000321768    0.000264960    0.000491259
     22        1           0.000061686    0.000005952   -0.000003293
     23        1           0.000038338   -0.000275267   -0.000023783
     24        1          -0.000181462    0.000065276   -0.000196286
     25        1           0.000229726   -0.000010849    0.000149108
     26        1           0.000040316    0.000239022   -0.000020634
     27        1           0.000095797    0.000007184    0.000140444
     28        1          -0.000110259    0.000073496   -0.000066828
     29        1          -0.000182534    0.000184925    0.000050586
     30        1          -0.000083690    0.000147320   -0.000087590
     31        1           0.000047346   -0.000015489   -0.000042761
     32        1          -0.000160628   -0.000126994   -0.000025015
     33        1           0.000202086    0.000129622   -0.000041317
     34        1           0.000048374   -0.000095568    0.000164476
     35        1           0.000193385    0.000215230   -0.000268916
     36        1          -0.000125096   -0.000193386    0.000039064
     37        1          -0.000283536   -0.000110437    0.000194144
     38        1          -0.000005407    0.000001422   -0.000031439
     39        1          -0.000011772   -0.000002244   -0.000014127
     40        1          -0.000025276   -0.000002049   -0.000000640
     41        1          -0.000009363    0.000039904    0.000025043
     42        1           0.000015368   -0.000001267    0.000026300
     43        1          -0.000024247   -0.000119246   -0.000024469
     44        1          -0.000029935   -0.000040616    0.000034353
     45        1          -0.000083101   -0.000107867    0.000023470
     46        8          -0.001596522    0.000252656   -0.001595107
     47        1          -0.000140951   -0.000634629    0.000815049
     48        1           0.000869178    0.000445300   -0.000102780
     49       12           0.000874978   -0.000100273    0.000600753
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001596522 RMS     0.000375745

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001088210 RMS     0.000174035
 Search for a local minimum.
 Step number  11 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11
 DE= -1.82D-04 DEPred=-1.60D-04 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 1.68D-01 DXNew= 3.4847D+00 5.0323D-01
 Trust test= 1.14D+00 RLast= 1.68D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00154   0.00230   0.00230   0.00231   0.00425
     Eigenvalues ---    0.00719   0.00754   0.00969   0.01107   0.01352
     Eigenvalues ---    0.01392   0.01416   0.01552   0.01597   0.01707
     Eigenvalues ---    0.01790   0.01846   0.01862   0.01882   0.01912
     Eigenvalues ---    0.01941   0.02048   0.02113   0.02175   0.02263
     Eigenvalues ---    0.02281   0.02294   0.02509   0.02609   0.03564
     Eigenvalues ---    0.03945   0.04042   0.04295   0.05256   0.05300
     Eigenvalues ---    0.05307   0.05348   0.05355   0.05360   0.05540
     Eigenvalues ---    0.05553   0.05573   0.05826   0.06579   0.08007
     Eigenvalues ---    0.08713   0.09410   0.09455   0.09482   0.09597
     Eigenvalues ---    0.11431   0.12199   0.12376   0.12834   0.12921
     Eigenvalues ---    0.12932   0.13439   0.15973   0.15985   0.15995
     Eigenvalues ---    0.15996   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16004   0.16026   0.16032   0.16080
     Eigenvalues ---    0.16740   0.17387   0.18505   0.20419   0.22075
     Eigenvalues ---    0.22452   0.22755   0.22776   0.23098   0.23453
     Eigenvalues ---    0.23586   0.24026   0.24626   0.24846   0.24952
     Eigenvalues ---    0.25498   0.27407   0.27673   0.28019   0.31822
     Eigenvalues ---    0.31973   0.32192   0.33709   0.33717   0.33771
     Eigenvalues ---    0.33801   0.33880   0.33972   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34107   0.34127   0.34225   0.34238
     Eigenvalues ---    0.34318   0.34740   0.35728   0.36110   0.36195
     Eigenvalues ---    0.36334   0.36355   0.37061   0.39275   0.39501
     Eigenvalues ---    0.40392   0.42769   0.43017   0.43061   0.45339
     Eigenvalues ---    0.45421   0.45501   0.45542   0.45578   0.46760
     Eigenvalues ---    0.49423   0.49476   0.49707   0.51574   0.53323
     Eigenvalues ---    0.54361   0.54531   0.557261000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-2.76713401D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25226    0.01611   -0.34338    0.08424   -0.00922
 Iteration  1 RMS(Cart)=  0.02976287 RMS(Int)=  0.00025484
 Iteration  2 RMS(Cart)=  0.00039782 RMS(Int)=  0.00003680
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00003680
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00001   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00014   0.00001   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00011   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00011  -0.00001   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00004   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00003   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825   0.00000   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240  -0.00010   0.00000   0.00000   0.00000   4.60240
    R1        2.93727  -0.00019   0.00112   0.00036   0.00148   2.93875
    R2        2.06959  -0.00006   0.00015  -0.00006   0.00010   2.06969
    R3        2.07255  -0.00028   0.00090  -0.00002   0.00087   2.07343
    R4        2.07450  -0.00027   0.00075  -0.00004   0.00070   2.07521
    R5        2.83951  -0.00009   0.00009  -0.00008   0.00000   2.83951
    R6        2.07066  -0.00027   0.00077  -0.00001   0.00075   2.07142
    R7        2.07639  -0.00024   0.00081   0.00004   0.00085   2.07724
    R8        2.61758  -0.00021  -0.00004  -0.00039  -0.00044   2.61714
    R9        2.65107   0.00001   0.00096   0.00107   0.00201   2.65309
   R10        2.66900  -0.00041   0.00108  -0.00018   0.00090   2.66990
   R11        2.03899  -0.00013   0.00058   0.00024   0.00082   2.03981
   R12        2.57663  -0.00003  -0.00047  -0.00023  -0.00071   2.57592
   R13        1.91742  -0.00012   0.00034   0.00006   0.00039   1.91782
   R14        2.55284  -0.00029   0.00112   0.00047   0.00159   2.55443
   R15        2.03879  -0.00020   0.00056   0.00011   0.00067   2.03946
   R16        3.87883  -0.00002  -0.00242  -0.00142  -0.00385   3.87498
   R17        2.93504  -0.00016   0.00088   0.00022   0.00110   2.93614
   R18        2.07215  -0.00019   0.00070   0.00007   0.00078   2.07293
   R19        2.06975  -0.00006   0.00016  -0.00007   0.00008   2.06983
   R20        2.07353  -0.00020   0.00051   0.00001   0.00053   2.07406
   R21        2.84252  -0.00010   0.00025  -0.00025   0.00000   2.84252
   R22        2.07145  -0.00024   0.00072  -0.00002   0.00070   2.07214
   R23        2.07586  -0.00017   0.00054   0.00006   0.00060   2.07646
   R24        2.61618  -0.00012   0.00022   0.00001   0.00022   2.61640
   R25        2.65208  -0.00037   0.00119   0.00044   0.00164   2.65372
   R26        2.67165  -0.00053   0.00007  -0.00094  -0.00087   2.67079
   R27        2.03735  -0.00037   0.00124   0.00000   0.00124   2.03860
   R28        2.57764  -0.00008  -0.00025  -0.00036  -0.00061   2.57702
   R29        1.91809  -0.00021   0.00053   0.00007   0.00061   1.91869
   R30        2.55493  -0.00044   0.00172   0.00071   0.00242   2.55736
   R31        2.03975  -0.00036   0.00095   0.00002   0.00097   2.04072
   R32        3.88751   0.00005  -0.00425  -0.00208  -0.00634   3.88118
   R33        2.91576   0.00005  -0.00027   0.00018  -0.00009   2.91567
   R34        2.07300   0.00000  -0.00001   0.00000   0.00000   2.07300
   R35        2.07311   0.00000  -0.00003  -0.00001  -0.00005   2.07306
   R36        2.06821  -0.00002   0.00010  -0.00002   0.00008   2.06828
   R37        2.84453   0.00006  -0.00007   0.00024   0.00017   2.84470
   R38        2.07821  -0.00004   0.00008  -0.00010  -0.00001   2.07820
   R39        2.07814   0.00000   0.00002   0.00001   0.00004   2.07818
   R40        2.61751  -0.00001  -0.00004  -0.00006  -0.00011   2.61739
   R41        2.65278   0.00014  -0.00010   0.00039   0.00028   2.65306
   R42        2.67423  -0.00013   0.00009  -0.00037  -0.00027   2.67396
   R43        2.03806  -0.00004   0.00009  -0.00004   0.00005   2.03811
   R44        2.57640   0.00015  -0.00043   0.00014  -0.00029   2.57611
   R45        1.91799  -0.00003   0.00004  -0.00005  -0.00001   1.91798
   R46        2.55126  -0.00014   0.00049   0.00009   0.00059   2.55185
   R47        2.03844   0.00001   0.00002   0.00004   0.00005   2.03849
   R48        3.88087   0.00008  -0.00156  -0.00075  -0.00232   3.87855
   R49        1.84743  -0.00016   0.00083   0.00017   0.00099   1.84842
   R50        1.84984  -0.00029   0.00070  -0.00018   0.00052   1.85036
   R51        3.80318   0.00109   0.00353   0.00687   0.01040   3.81358
    A1        1.91644   0.00004  -0.00015  -0.00007  -0.00022   1.91622
    A2        1.94102  -0.00003  -0.00010   0.00017   0.00008   1.94109
    A3        1.95287  -0.00005  -0.00016  -0.00039  -0.00054   1.95232
    A4        1.88493   0.00002  -0.00036  -0.00008  -0.00044   1.88449
    A5        1.87702   0.00001   0.00066   0.00033   0.00099   1.87801
    A6        1.88915   0.00003   0.00012   0.00005   0.00017   1.88932
    A7        1.96233   0.00015  -0.00039   0.00077   0.00033   1.96266
    A8        1.91186  -0.00007   0.00021  -0.00027  -0.00005   1.91181
    A9        1.91364   0.00000  -0.00028   0.00037   0.00009   1.91373
   A10        1.89432  -0.00006   0.00140   0.00020   0.00161   1.89592
   A11        1.92157  -0.00008  -0.00060  -0.00114  -0.00172   1.91985
   A12        1.85702   0.00004  -0.00030   0.00003  -0.00027   1.85675
   A13        2.30420   0.00007   0.00145   0.00062   0.00206   2.30627
   A14        2.15163  -0.00004  -0.00127  -0.00070  -0.00198   2.14965
   A15        1.82544  -0.00003  -0.00004   0.00024   0.00020   1.82565
   A16        1.91931   0.00010  -0.00014  -0.00029  -0.00044   1.91887
   A17        2.22683  -0.00005   0.00072   0.00040   0.00108   2.22791
   A18        2.13678  -0.00005  -0.00036  -0.00010  -0.00050   2.13627
   A19        1.91167  -0.00015   0.00042  -0.00014   0.00026   1.91194
   A20        2.18349   0.00000   0.00005  -0.00012  -0.00007   2.18342
   A21        2.18786   0.00016  -0.00050   0.00032  -0.00018   2.18768
   A22        1.91676   0.00006  -0.00026  -0.00033  -0.00059   1.91617
   A23        2.16562   0.00004   0.00034   0.00061   0.00094   2.16657
   A24        2.20079  -0.00010  -0.00008  -0.00029  -0.00037   2.20042
   A25        1.85147   0.00002  -0.00002   0.00059   0.00054   1.85201
   A26        2.20411  -0.00020  -0.00034  -0.00074  -0.00117   2.20294
   A27        2.22015   0.00016   0.00144   0.00081   0.00216   2.22231
   A28        1.93964  -0.00001  -0.00011   0.00015   0.00003   1.93967
   A29        1.91644   0.00000   0.00005  -0.00037  -0.00032   1.91612
   A30        1.95035  -0.00003  -0.00049  -0.00025  -0.00073   1.94961
   A31        1.88652   0.00000  -0.00011  -0.00023  -0.00033   1.88619
   A32        1.88846   0.00003   0.00008   0.00038   0.00045   1.88891
   A33        1.88028   0.00001   0.00062   0.00033   0.00095   1.88124
   A34        1.97370  -0.00004  -0.00099  -0.00123  -0.00221   1.97149
   A35        1.90652  -0.00001   0.00040   0.00004   0.00043   1.90695
   A36        1.91436  -0.00002   0.00004   0.00016   0.00020   1.91456
   A37        1.89288   0.00000   0.00112   0.00078   0.00190   1.89478
   A38        1.91680   0.00007  -0.00042   0.00022  -0.00020   1.91660
   A39        1.85571   0.00000  -0.00008   0.00011   0.00004   1.85575
   A40        2.29587   0.00007   0.00022  -0.00023  -0.00003   2.29584
   A41        2.16157   0.00000  -0.00014  -0.00048  -0.00061   2.16096
   A42        1.82523  -0.00007  -0.00001   0.00057   0.00055   1.82579
   A43        1.92037   0.00009   0.00005  -0.00069  -0.00066   1.91971
   A44        2.22789   0.00009  -0.00093   0.00077  -0.00018   2.22770
   A45        2.13458  -0.00016   0.00079   0.00002   0.00077   2.13536
   A46        1.91238  -0.00007   0.00021  -0.00021  -0.00002   1.91236
   A47        2.18423  -0.00006   0.00034  -0.00008   0.00026   2.18449
   A48        2.18654   0.00013  -0.00056   0.00030  -0.00027   2.18627
   A49        1.91631   0.00005  -0.00038  -0.00052  -0.00093   1.91537
   A50        2.16250   0.00000   0.00037   0.00023   0.00061   2.16310
   A51        2.20429  -0.00005  -0.00002   0.00032   0.00031   2.20460
   A52        1.85042   0.00001   0.00015   0.00092   0.00105   1.85147
   A53        2.15370   0.00001   0.00076  -0.00002   0.00070   2.15441
   A54        2.27804  -0.00003  -0.00083  -0.00134  -0.00213   2.27591
   A55        1.94706  -0.00005   0.00030  -0.00025   0.00004   1.94710
   A56        1.94686  -0.00002   0.00010  -0.00008   0.00002   1.94688
   A57        1.91587   0.00004  -0.00012   0.00034   0.00021   1.91608
   A58        1.89860   0.00002   0.00004  -0.00003   0.00002   1.89861
   A59        1.87558   0.00001  -0.00021   0.00001  -0.00020   1.87538
   A60        1.87718   0.00000  -0.00013   0.00003  -0.00010   1.87708
   A61        1.97377  -0.00008   0.00026  -0.00021   0.00004   1.97381
   A62        1.90992   0.00000   0.00025   0.00011   0.00035   1.91027
   A63        1.90868   0.00001  -0.00009  -0.00027  -0.00036   1.90832
   A64        1.90613   0.00004  -0.00015   0.00036   0.00021   1.90634
   A65        1.90556   0.00005  -0.00022   0.00010  -0.00012   1.90544
   A66        1.85609  -0.00001  -0.00007  -0.00007  -0.00014   1.85595
   A67        2.30872  -0.00008   0.00033  -0.00029   0.00003   2.30875
   A68        2.14972   0.00009  -0.00029   0.00034   0.00007   2.14979
   A69        1.82473  -0.00001  -0.00004  -0.00005  -0.00009   1.82464
   A70        1.91919  -0.00001   0.00016   0.00001   0.00018   1.91937
   A71        2.23000   0.00004  -0.00032   0.00006  -0.00027   2.22973
   A72        2.13383  -0.00004   0.00014  -0.00011   0.00001   2.13384
   A73        1.91244  -0.00007   0.00011  -0.00001   0.00009   1.91253
   A74        2.18365   0.00002  -0.00010  -0.00013  -0.00023   2.18342
   A75        2.18709   0.00004   0.00000   0.00014   0.00014   2.18723
   A76        1.91775  -0.00005   0.00013  -0.00025  -0.00011   1.91763
   A77        2.15742   0.00010   0.00006   0.00064   0.00069   2.15812
   A78        2.20800  -0.00005  -0.00019  -0.00038  -0.00057   2.20742
   A79        1.85066   0.00013  -0.00035   0.00031  -0.00006   1.85060
   A80        2.09956   0.00016   0.00423   0.00385   0.00801   2.10758
   A81        2.33282  -0.00029  -0.00374  -0.00405  -0.00782   2.32500
   A82        1.91594   0.00050  -0.00299   0.00181  -0.00148   1.91447
   A83        2.25131  -0.00092   0.00080  -0.00519  -0.00468   2.24663
   A84        2.11137   0.00043   0.00097   0.00250   0.00318   2.11454
   A85        1.89664   0.00009   0.00286   0.00236   0.00519   1.90183
   A86        1.91252  -0.00010  -0.00463  -0.00236  -0.00699   1.90553
   A87        1.93606  -0.00022   0.00424   0.00204   0.00629   1.94235
   A88        1.98778  -0.00009   0.00153   0.00148   0.00305   1.99083
   A89        1.78672  -0.00011  -0.00156  -0.00197  -0.00358   1.78314
   A90        1.94110   0.00042  -0.00185  -0.00127  -0.00311   1.93798
    D1        3.12671   0.00000   0.00130   0.00331   0.00460   3.13131
    D2        1.01899   0.00003  -0.00036   0.00273   0.00238   1.02137
    D3       -1.01275   0.00001   0.00005   0.00264   0.00268  -1.01007
    D4        1.04148  -0.00002   0.00190   0.00334   0.00525   1.04672
    D5       -1.06624   0.00000   0.00025   0.00276   0.00302  -1.06321
    D6       -3.09798  -0.00002   0.00066   0.00267   0.00333  -3.09465
    D7       -1.07359   0.00000   0.00193   0.00343   0.00535  -1.06824
    D8        3.10188   0.00003   0.00028   0.00285   0.00313   3.10501
    D9        1.07014   0.00001   0.00069   0.00276   0.00343   1.07357
   D10       -1.78799   0.00002   0.00933   0.00796   0.01730  -1.77070
   D11        1.27645   0.00007   0.01197   0.01131   0.02328   1.29973
   D12        0.32978  -0.00001   0.01030   0.00825   0.01856   0.34834
   D13       -2.88897   0.00004   0.01294   0.01161   0.02454  -2.86443
   D14        2.35593  -0.00004   0.01041   0.00778   0.01819   2.37412
   D15       -0.86281   0.00002   0.01305   0.01113   0.02418  -0.83864
   D16        3.06678   0.00001  -0.00116   0.00355   0.00238   3.06916
   D17       -0.09973   0.00000   0.00551   0.00420   0.00973  -0.08999
   D18       -0.00818  -0.00004  -0.00338   0.00068  -0.00270  -0.01089
   D19        3.10850  -0.00005   0.00329   0.00133   0.00465   3.11315
   D20       -3.08319   0.00019  -0.00158  -0.00055  -0.00209  -3.08529
   D21        0.07661  -0.00005   0.00030  -0.00342  -0.00309   0.07352
   D22       -0.00080   0.00024   0.00053   0.00206   0.00259   0.00179
   D23       -3.12418   0.00000   0.00241  -0.00082   0.00160  -3.12259
   D24        0.01417  -0.00017   0.00500  -0.00315   0.00186   0.01603
   D25       -3.00366  -0.00008  -0.00309  -0.00868  -0.01171  -3.01537
   D26       -3.10403  -0.00016  -0.00130  -0.00377  -0.00507  -3.10910
   D27        0.16132  -0.00007  -0.00939  -0.00930  -0.01863   0.14268
   D28        0.00990  -0.00036   0.00264  -0.00419  -0.00155   0.00835
   D29       -3.12775  -0.00018   0.00310  -0.00106   0.00204  -3.12571
   D30        3.13322  -0.00012   0.00075  -0.00131  -0.00055   3.13268
   D31       -0.00443   0.00006   0.00121   0.00182   0.00304  -0.00139
   D32       -0.01452   0.00032  -0.00460   0.00444  -0.00017  -0.01469
   D33        3.00182   0.00019   0.00337   0.00988   0.01328   3.01510
   D34        3.12303   0.00014  -0.00507   0.00123  -0.00384   3.11919
   D35       -0.14381   0.00001   0.00291   0.00668   0.00961  -0.13421
   D36        0.88363  -0.00014   0.00576  -0.00811  -0.00234   0.88129
   D37        3.06569  -0.00025   0.00656  -0.00625   0.00031   3.06601
   D38       -1.06762   0.00006   0.00392  -0.00811  -0.00422  -1.07184
   D39       -2.10849  -0.00001  -0.00384  -0.01473  -0.01856  -2.12705
   D40        0.07358  -0.00012  -0.00304  -0.01287  -0.01590   0.05767
   D41        2.22345   0.00019  -0.00567  -0.01473  -0.02044   2.20301
   D42       -1.03933   0.00002   0.00163  -0.00583  -0.00420  -1.04353
   D43        1.07033  -0.00002   0.00268  -0.00563  -0.00294   1.06739
   D44        3.09784  -0.00004   0.00284  -0.00538  -0.00254   3.09530
   D45       -3.12568   0.00002   0.00180  -0.00540  -0.00360  -3.12928
   D46       -1.01602  -0.00002   0.00286  -0.00520  -0.00234  -1.01836
   D47        1.01149  -0.00003   0.00301  -0.00495  -0.00194   1.00955
   D48        1.07215   0.00002   0.00131  -0.00542  -0.00411   1.06803
   D49       -3.10138  -0.00002   0.00237  -0.00521  -0.00285  -3.10424
   D50       -1.07387  -0.00003   0.00252  -0.00496  -0.00245  -1.07633
   D51        1.60386  -0.00013  -0.01405  -0.02444  -0.03850   1.56536
   D52       -1.49789  -0.00004  -0.01650  -0.01882  -0.03533  -1.53322
   D53       -0.51352  -0.00008  -0.01470  -0.02424  -0.03894  -0.55246
   D54        2.66792   0.00001  -0.01715  -0.01862  -0.03578   2.63215
   D55       -2.53467  -0.00013  -0.01501  -0.02493  -0.03994  -2.57460
   D56        0.64678  -0.00004  -0.01746  -0.01931  -0.03678   0.61000
   D57       -3.10295  -0.00018   0.00152  -0.00014   0.00136  -3.10159
   D58        0.01058   0.00013  -0.00533   0.00387  -0.00145   0.00913
   D59        0.00445  -0.00026   0.00361  -0.00498  -0.00137   0.00308
   D60        3.11798   0.00005  -0.00323  -0.00097  -0.00418   3.11380
   D61        3.11289  -0.00009   0.00260  -0.00284  -0.00023   3.11267
   D62       -0.03768   0.00000  -0.00060  -0.00201  -0.00260  -0.04029
   D63        0.00212  -0.00002   0.00070   0.00151   0.00222   0.00434
   D64        3.13472   0.00007  -0.00250   0.00234  -0.00015   3.13457
   D65       -0.00936   0.00044  -0.00660   0.00664   0.00004  -0.00932
   D66        3.08837   0.00019  -0.00488  -0.00273  -0.00760   3.08076
   D67       -3.12467   0.00015  -0.00019   0.00287   0.00270  -3.12197
   D68       -0.02694  -0.00010   0.00153  -0.00650  -0.00495  -0.03189
   D69       -0.00821   0.00031  -0.00495   0.00265  -0.00230  -0.01051
   D70       -3.13613   0.00001  -0.00120   0.00010  -0.00111  -3.13724
   D71       -3.14080   0.00021  -0.00175   0.00183   0.00008  -3.14072
   D72        0.01446  -0.00008   0.00200  -0.00073   0.00127   0.01573
   D73        0.01060  -0.00045   0.00696  -0.00558   0.00138   0.01198
   D74       -3.08282  -0.00018   0.00499   0.00465   0.00965  -3.07317
   D75        3.13811  -0.00015   0.00310  -0.00295   0.00015   3.13827
   D76        0.04470   0.00012   0.00113   0.00729   0.00843   0.05312
   D77       -0.15835   0.00005   0.00707   0.01002   0.01708  -0.14127
   D78       -2.29547   0.00017   0.00986   0.01031   0.02016  -2.27531
   D79        1.89057  -0.00022   0.01232   0.01236   0.02466   1.91523
   D80        2.92777  -0.00026   0.00930  -0.00176   0.00754   2.93532
   D81        0.79065  -0.00014   0.01209  -0.00147   0.01062   0.80127
   D82       -1.30650  -0.00053   0.01455   0.00058   0.01512  -1.29138
   D83       -1.06498   0.00000   0.00009  -0.00061  -0.00053  -1.06551
   D84        3.08914   0.00001  -0.00008  -0.00100  -0.00109   3.08805
   D85        1.06246   0.00001  -0.00009  -0.00082  -0.00092   1.06154
   D86        1.06228  -0.00002   0.00042  -0.00088  -0.00047   1.06182
   D87       -1.06678  -0.00002   0.00025  -0.00128  -0.00102  -1.06781
   D88       -3.09346  -0.00001   0.00025  -0.00110  -0.00085  -3.09432
   D89        3.14117   0.00000   0.00024  -0.00068  -0.00044   3.14073
   D90        1.01211   0.00000   0.00007  -0.00107  -0.00100   1.01111
   D91       -1.01457   0.00001   0.00006  -0.00090  -0.00083  -1.01540
   D92        0.06067  -0.00002   0.00119  -0.00224  -0.00103   0.05964
   D93       -3.08664   0.00002   0.00084  -0.00023   0.00062  -3.08602
   D94        2.19186  -0.00004   0.00159  -0.00199  -0.00039   2.19147
   D95       -0.95545   0.00000   0.00123   0.00002   0.00125  -0.95420
   D96       -2.06852   0.00000   0.00130  -0.00182  -0.00051  -2.06903
   D97        1.06736   0.00004   0.00095   0.00019   0.00113   1.06849
   D98        3.13920  -0.00005  -0.00026  -0.00253  -0.00277   3.13643
   D99        0.01677  -0.00002   0.00179  -0.00043   0.00139   0.01816
   D100       0.00256  -0.00009   0.00005  -0.00427  -0.00420  -0.00164
   D101      -3.11988  -0.00005   0.00210  -0.00217  -0.00004  -3.11992
   D102      -3.13880   0.00002   0.00075   0.00274   0.00349  -3.13531
   D103      -0.00026   0.00003   0.00051   0.00200   0.00252   0.00226
   D104      -0.00157   0.00005   0.00049   0.00428   0.00475   0.00317
   D105       3.13696   0.00006   0.00025   0.00353   0.00378   3.14074
   D106      -0.00263   0.00009  -0.00056   0.00274   0.00217  -0.00046
   D107       3.12338   0.00009   0.00410   0.00877   0.01300   3.13637
   D108       3.12106   0.00006  -0.00248   0.00079  -0.00172   3.11934
   D109      -0.03612   0.00005   0.00218   0.00682   0.00910  -0.02702
   D110      -0.00002   0.00000  -0.00087  -0.00275  -0.00361  -0.00363
   D111       3.13490   0.00002  -0.00120  -0.00074  -0.00189   3.13300
   D112      -3.13855   0.00000  -0.00063  -0.00200  -0.00264  -3.14119
   D113      -0.00363   0.00002  -0.00096   0.00002  -0.00092  -0.00455
   D114       0.00159  -0.00006   0.00086   0.00003   0.00090   0.00248
   D115      -3.12140  -0.00006  -0.00493  -0.00728  -0.01209  -3.13349
   D116      -3.13309  -0.00008   0.00120  -0.00206  -0.00089  -3.13398
   D117       0.02711  -0.00008  -0.00459  -0.00937  -0.01388   0.01323
   D118      -1.12018   0.00008   0.00798   0.01062   0.01865  -1.10153
   D119       1.00820   0.00006   0.00934   0.01295   0.02228   1.03049
   D120       3.01610   0.00014   0.00708   0.01054   0.01761   3.03371
   D121       2.00070   0.00007   0.01432   0.01872   0.03308   2.03378
   D122      -2.15410   0.00006   0.01568   0.02104   0.03671  -2.11739
   D123      -0.14620   0.00014   0.01342   0.01863   0.03204  -0.11416
   D124      -1.24523   0.00032   0.03399   0.04052   0.07449  -1.17073
   D125       3.01741   0.00037   0.02972   0.03798   0.06771   3.08511
   D126       0.88810   0.00033   0.02975   0.03805   0.06777   0.95586
   D127       1.78279   0.00046   0.01239   0.02970   0.04209   1.82487
   D128      -0.23777   0.00051   0.00812   0.02715   0.03530  -0.20246
   D129      -2.36708   0.00047   0.00815   0.02722   0.03536  -2.33171
         Item               Value     Threshold  Converged?
 Maximum Force            0.001088     0.000450     NO 
 RMS     Force            0.000176     0.000300     YES
 Maximum Displacement     0.147177     0.001800     NO 
 RMS     Displacement     0.029782     0.001200     NO 
 Predicted change in Energy=-9.455022D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648129    3.075850
      2          6           0       -3.165639   -3.216780    1.645026
      3          6           0       -1.918122   -2.682869    0.999687
      4          6           0       -1.712681   -1.697167    0.048785
      5          7           0       -0.627396   -3.101196    1.360395
      6          6           0        0.296498   -2.390418    0.653775
      7          7           0       -0.327856   -1.506856   -0.156610
      8          6           0       -2.046016    4.208493    2.700645
      9          6           0       -2.583115    3.953718    1.265125
     10          6           0       -1.582797    3.264309    0.378172
     11          6           0       -1.336227    1.922525    0.142033
     12          7           0       -0.620540    3.941522   -0.388290
     13          6           0        0.154922    3.036598   -1.051204
     14          7           0       -0.245441    1.780575   -0.745384
     15          6           0        5.226603    0.279539    2.435484
     16          6           0        5.708924    0.023016    0.992525
     17          6           0        4.579325   -0.092911    0.004274
     18          6           0        3.207670    0.046848    0.136304
     19          7           0        4.774333   -0.389965   -1.353950
     20          6           0        3.570340   -0.419264   -1.992624
     21          7           0        2.578368   -0.158145   -1.114366
     22          1           0       -4.307749   -3.056360    3.500065
     23          1           0       -3.473682   -1.554699    3.059189
     24          1           0       -2.561468   -2.915596    3.752234
     25          1           0       -4.023965   -2.960064    1.013434
     26          1           0       -3.127724   -4.314610    1.685397
     27          1           0       -2.460044   -1.140056   -0.495475
     28          1           0       -0.417327   -3.832121    2.032385
     29          1           0        1.363101   -2.532187    0.737473
     30          1           0       -1.775858    3.267121    3.194736
     31          1           0       -2.817566    4.699389    3.303497
     32          1           0       -1.161789    4.858644    2.693743
     33          1           0       -3.485608    3.333459    1.321389
     34          1           0       -2.890390    4.905623    0.810314
     35          1           0       -1.848247    1.073754    0.567693
     36          1           0       -0.524573    4.950565   -0.447561
     37          1           0        0.970665    3.306354   -1.705413
     38          1           0        4.667940    1.220463    2.512521
     39          1           0        4.592833   -0.538386    2.799868
     40          1           0        6.088159    0.353473    3.106423
     41          1           0        6.309684   -0.897729    0.965448
     42          1           0        6.378309    0.838395    0.681919
     43          1           0        2.651889    0.295557    1.026507
     44          1           0        5.675089   -0.553738   -1.792062
     45          1           0        3.457500   -0.619370   -3.046601
     46          8           0       -0.028669   -0.177474   -3.226684
     47          1           0        0.179386   -0.879002   -3.875784
     48          1           0       -0.683327    0.442186   -3.609062
     49         12           0        0.537467   -0.036965   -1.294766
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555119   0.000000
     3  C    2.541864   1.502604   0.000000
     4  C    3.586288   2.639752   1.384930   0.000000
     5  N    3.278426   2.556766   1.403952   2.206686   0.000000
     6  C    4.413669   3.694840   2.260470   2.209843   1.363120
     7  N    4.592668   3.771305   2.291064   1.412850   2.221024
     8  C    6.996056   7.583044   7.099330   6.482306   7.565732
     9  C    6.892377   7.204144   6.675100   5.845480   7.321593
    10  C    6.743847   6.790789   5.988961   4.974094   6.511314
    11  C    5.804515   5.658461   4.720575   3.640409   5.217721
    12  N    7.941136   7.864679   6.891499   5.760089   7.256571
    13  C    7.866012   7.576312   6.419967   5.206385   6.640809
    14  N    6.638307   6.262202   5.075970   3.857226   5.330280
    15  C    9.117424   9.125721   7.866668   7.599826   6.845033
    16  C    9.703626   9.469947   8.092818   7.676581   7.074248
    17  C    8.909636   8.510881   7.065094   6.493455   6.164316
    18  C    7.704331   7.317552   5.871161   5.221025   5.110412
    19  N    9.554280   8.945831   7.455600   6.764451   6.625490
    20  C    8.889490   8.150583   6.648387   5.806091   6.004705
    21  N    7.701316   7.068458   5.573318   4.704743   5.006288
    22  H    1.095233   2.184335   3.478750   4.526933   4.257370
    23  H    1.097211   2.203919   2.816750   3.490552   3.657717
    24  H    1.098153   2.212705   2.836295   3.990056   3.081554
    25  H    2.181777   1.096146   2.124053   2.804905   3.417161
    26  H    2.185475   1.099226   2.143808   3.395858   2.798150
    27  H    3.985314   3.064700   2.215731   1.079418   3.263269
    28  H    3.360514   2.842870   2.153980   3.189144   1.014865
    29  H    5.293242   4.669240   3.295130   3.260672   2.161916
    30  H    6.131160   6.809850   6.343569   5.877513   6.726012
    31  H    7.372851   8.095517   7.785517   7.261532   8.331963
    32  H    7.838163   8.386160   7.766356   7.090694   8.088414
    33  H    6.234405   6.566030   6.225489   5.483611   7.041000
    34  H    7.901625   8.169818   7.652868   6.750094   8.338638
    35  H    4.743674   4.615717   3.782026   2.822348   4.421432
    36  H    8.850543   8.835138   7.893404   6.771285   8.252887
    37  H    8.790977   8.419366   7.178681   5.942456   7.280775
    38  H    8.951004   9.044702   7.803902   7.436053   6.931429
    39  H    8.255931   8.288627   7.087453   6.976442   5.990898
    40  H    9.936616  10.025725   8.818064   8.625971   7.751260
    41  H   10.074189   9.778628   8.419305   8.114044   7.289330
    42  H   10.639245  10.414363   9.018373   8.502591   8.066015
    43  H    7.021366   6.823687   5.454974   4.896566   4.733193
    44  H   10.495425   9.852098   8.365639   7.699045   7.493253
    45  H    9.402620   8.521964   7.037598   6.121587   6.501342
    46  O    7.555510   6.543051   5.263958   3.984227   5.472470
    47  H    8.009634   6.865401   5.605684   4.433007   5.745139
    48  H    7.844289   6.866975   5.703618   4.360762   6.103622
    49  Mg   6.426509   5.697946   4.277294   3.102349   4.218566
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351748   0.000000
     8  C    7.295387   6.616735   0.000000
     9  C    6.993853   6.076627   1.553738   0.000000
    10  C    5.965203   4.962347   2.549497   1.504196   0.000000
    11  C    4.639951   3.587011   3.503704   2.634732   1.384538
    12  N    6.482309   5.461151   3.412443   2.566248   1.404286
    13  C    5.690299   4.655787   4.504868   3.701802   2.261556
    14  N    4.432666   3.340756   4.583881   3.772189   2.291804
    15  C    5.882950   6.384525   8.270307   8.709823   7.714228
    16  C    5.935805   6.332751   8.976357   9.180558   8.003288
    17  C    4.903367   5.109359   8.346714   8.322590   7.027267
    18  C    3.831836   3.872950   7.176095   7.076091   5.775737
    19  N    5.299414   5.358489   9.170753   8.936397   7.534393
    20  C    4.648325   4.444068   8.659466   8.221977   6.763446
    21  N    3.649150   3.344018   7.416654   7.015006   5.590721
    22  H    5.453800   5.622436   7.650660   7.557150   7.557938
    23  H    4.549582   4.498874   5.948207   5.861266   5.829763
    24  H    4.247850   4.717269   7.219707   7.305727   7.108679
    25  H    4.372671   4.140295   7.625429   7.066808   6.716076
    26  H    4.061041   4.372154   8.651248   8.296895   7.844466
    27  H    3.237700   2.189886   6.244483   5.390862   4.575069
    28  H    2.118636   3.194771   8.231080   8.117796   7.379300
    29  H    1.079234   2.170258   7.804671   7.610387   6.512049
    30  H    6.539028   6.009916   1.096946   2.201471   2.823174
    31  H    8.184362   7.529175   1.095308   2.183106   3.484485
    32  H    7.670526   7.024211   1.097544   2.209074   2.842714
    33  H    6.892953   5.965277   2.177259   1.096531   2.124883
    34  H    7.963226   6.972905   2.184561   1.098815   2.142535
    35  H    4.075271   3.081518   3.796733   3.052971   2.214704
    36  H    7.468409   6.466965   3.574446   2.857375   2.155257
    37  H    6.202700   5.220339   5.415493   4.676807   3.295946
    38  H    5.966817   6.286533   7.351253   7.848852   6.914078
    39  H    5.147256   5.821673   8.161925   8.603991   7.646144
    40  H    6.862053   7.434612   9.010585   9.567818   8.646381
    41  H    6.203521   6.759215   9.944955  10.134506   8.941964
    42  H    6.885816   7.153739   9.295271   9.505392   8.328057
    43  H    3.591832   3.677953   6.339094   6.390958   5.212139
    44  H    6.187468   6.294322  10.123177   9.892496   8.483178
    45  H    5.178931   4.844440   9.307404   8.717404   7.226108
    46  O    4.478931   3.358888   7.644581   6.615760   5.220744
    47  H    4.776505   3.805753   8.607231   7.577304   6.194228
    48  H    5.211092   3.980522   7.473579   6.300615   4.967037
    49  Mg   3.064901   2.050552   6.376646   5.675969   4.265285
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206763   0.000000
    13  C    2.210995   1.363703   0.000000
    14  N    1.413319   2.222140   1.353296   0.000000
    15  C    7.143532   7.454724   6.743909   6.504944   0.000000
    16  C    7.346130   7.571226   6.641193   6.447000   1.542908
    17  C    6.250978   6.593130   5.521160   5.229753   2.543319
    18  C    4.915811   5.486245   4.434868   3.963227   3.068625
    19  N    6.702576   6.985624   5.759510   5.502703   3.874609
    20  C    5.840816   6.257301   4.949175   4.577673   4.779087
    21  N    4.607796   5.250474   4.010420   3.445096   4.450410
    22  H    6.700419   8.813919   8.817801   7.610659  10.157038
    23  H    5.016931   7.087593   7.151371   6.001697   8.913383
    24  H    6.159722   8.242039   8.116674   6.902650   8.520373
    25  H    5.641183   7.821766   7.595116   6.312238   9.904053
    26  H    6.670328   8.874112   8.503235   7.167114   9.563661
    27  H    3.323971   5.405340   4.958964   3.673827   8.348072
    28  H    6.126480   8.144354   7.550847   6.264815   6.994439
    29  H    5.242650   6.863752   5.972473   4.835927   5.071064
    30  H    3.364552   3.824611   4.670017   4.480685   7.650920
    31  H    4.460963   4.362404   5.528470   5.615045   9.219392
    32  H    3.893899   3.260826   4.367860   4.705506   7.864251
    33  H    2.828684   3.391365   4.355546   4.145079   9.298938
    34  H    3.429417   2.741963   4.028949   4.379711   9.483006
    35  H    1.078778   3.262708   3.238251   2.189236   7.360226
    36  H    3.189896   1.015328   2.118813   3.196161   7.950249
    37  H    3.263402   2.161061   1.079905   2.174528   6.664956
    38  H    6.493237   6.617166   6.030407   5.921907   1.096986
    39  H    6.947944   7.577150   6.877960   6.430809   1.097015
    40  H    8.146843   8.372202   7.725822   7.549009   1.094489
    41  H    8.190959   8.560314   7.578055   7.284912   2.172563
    42  H    7.809025   7.730371   6.823955   6.840977   2.171114
    43  H    4.397088   5.099364   4.250298   3.706670   2.935068
    44  H    7.683173   7.862118   6.626585   6.449592   4.332162
    45  H    6.293523   6.670740   5.315518   4.976657   5.830181
    46  O    4.179468   5.037154   3.885444   3.168248   7.738662
    47  H    5.127230   6.003328   4.828123   4.129556   8.163867
    48  H    4.085143   4.756329   3.738485   3.191188   8.455191
    49  Mg   3.068342   4.241585   3.106840   2.053831   6.000245
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505348   0.000000
    18  C    2.643852   1.385064   0.000000
    19  N    2.559289   1.403938   2.205923   0.000000
    20  C    3.698685   2.261008   2.209327   1.363218   0.000000
    21  N    3.777856   2.293347   1.414998   2.221127   1.350381
    22  H   10.775159   9.999134   8.799222  10.637450   9.959327
    23  H    9.543612   8.736146   7.466503   9.426672   8.742326
    24  H    9.200588   8.544336   7.425225   9.287944   8.765508
    25  H   10.179801   9.124450   7.880827   9.466783   8.553685
    26  H    9.868203   8.946928   7.845968   9.331826   8.577040
    27  H    8.384446   7.134353   5.825021   7.323649   6.255120
    28  H    7.312616   6.562123   5.637564   7.090067   6.614362
    29  H    5.047801   4.102651   3.227268   4.538686   4.097533
    30  H    8.449610   7.864936   6.675306   8.773245   8.311436
    31  H    9.995504   9.410899   8.245042  10.258181   9.749608
    32  H    8.572289   8.044348   6.984701   8.897711   8.497728
    33  H    9.777863   8.861036   7.550246   9.447114   8.651706
    34  H    9.890463   9.023951   7.826131   9.564271   8.829038
    35  H    7.641687   6.556847   5.177155   7.049380   6.176197
    36  H    8.075337   7.189617   6.190071   7.577679   6.927524
    37  H    6.364769   5.244089   4.361249   5.315468   4.552036
    38  H    2.197251   2.832686   3.025916   4.189797   4.918309
    39  H    2.197116   2.830897   3.058717   4.160430   4.901802
    40  H    2.172921   3.478386   4.148836   4.708903   5.739061
    41  H    1.099735   2.136757   3.346968   2.827497   4.059942
    42  H    1.099725   2.136089   3.313185   2.868165   4.076711
    43  H    3.069348   2.216051   1.078522   3.262099   3.235687
    44  H    2.843891   2.154038   3.188645   1.014950   2.118555
    45  H    4.668630   3.292945   3.261464   2.156790   1.078723
    46  O    7.124739   5.628486   4.672677   5.159566   3.812379
    47  H    7.422255   5.918805   5.111219   5.264252   3.905922
    48  H    7.887407   6.406094   5.415157   5.963561   4.631269
    49  Mg   5.655022   4.245851   3.030672   4.251958   3.135518
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.781300   0.000000
    23  H    7.483063   1.773422   0.000000
    24  H    7.596397   1.770001   1.778900   0.000000
    25  H    7.481249   2.504624   2.542238   3.105142   0.000000
    26  H    7.594364   2.503731   3.102272   2.559239   1.757719
    27  H    5.170375   4.801101   3.719546   4.604982   2.834622
    28  H    5.689845   4.229808   3.947440   2.897454   3.847933
    29  H    3.246884   6.329709   5.453468   4.963671   5.411073
    30  H    7.018554   6.818366   5.113798   6.257314   6.970646
    31  H    8.498780   7.900058   6.293155   7.632493   8.084986
    32  H    7.325206   8.555379   6.827106   7.969837   8.493979
    33  H    7.409184   6.800906   5.187888   6.768584   6.324009
    34  H    7.697627   8.522725   6.865379   8.362688   7.949546
    35  H    4.893038   5.630790   3.969679   5.154115   4.604793
    36  H    6.014299   9.695722   7.956947   9.146787   8.772589
    37  H    3.864816   9.769482   8.129175   8.998585   8.462060
    38  H    4.406947   9.991469   8.618954   8.420701   9.760804
    39  H    4.418584   9.276359   8.134421   7.598825   9.127162
    40  H    5.513207  10.947914   9.750495   9.269300  10.845054
    41  H    4.335359  11.127168  10.026445   9.515004  10.537545
    42  H    4.319639  11.717632  10.413454  10.170491  11.079057
    43  H    2.189655   8.111128   6.714005   6.702252   7.427400
    44  H    3.194596  11.572674  10.403680  10.205805  10.379445
    45  H    2.172356  10.444944   9.284223   9.366151   8.828084
    46  O    3.355429   8.476300   7.299114   7.913134   6.456299
    47  H    3.728294   8.903843   7.867358   8.357431   6.775207
    48  H    4.150007   8.712976   7.499280   8.306070   6.640982
    49  Mg   2.052439   7.455419   6.111445   6.584993   5.888885
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908937   0.000000
    28  H    2.774788   4.220188   0.000000
    29  H    4.923728   4.251426   2.556668   0.000000
    30  H    7.847821   5.788694   7.320923   7.037271   0.000000
    31  H    9.163330   6.975609   8.953410   8.738315   1.774366
    32  H    9.435584   6.916717   8.747629   8.051487   1.777925
    33  H    7.665085   4.936103   7.827222   7.632610   2.537139
    34  H    9.264706   6.200042   9.162842   8.568460   3.100377
    35  H    5.649848   2.530924   5.316058   4.831604   3.423077
    36  H    9.857453   6.390932   9.126731   7.807637   4.203097
    37  H    9.293733   5.744935   8.176521   6.341156   5.617507
    38  H    9.596538   8.088773   7.184642   5.306142   6.795348
    39  H    8.666540   7.807969   6.044785   4.319709   7.429538
    40  H   10.427983   9.395535   7.809873   6.022055   8.386889
    41  H   10.062707   8.893883   7.416313   5.214606   9.364384
    42  H   10.859332   9.133291   8.355725   6.042865   8.871493
    43  H    7.422378   5.523520   5.241145   3.121001   5.756418
    44  H   10.184616   8.258650   7.905171   5.376435   9.745959
    45  H    8.911329   6.465036   7.150675   4.729122   9.024806
    46  O    7.130819   3.781224   6.416020   4.816247   7.493500
    47  H    7.325784   4.296653   6.632002   5.041462   8.426480
    48  H    7.525522   3.918500   7.082824   5.650410   7.447520
    49  Mg   6.372852   3.292530   5.136612   3.322318   6.035237
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771655   0.000000
    33  H    2.498158   3.099948   0.000000
    34  H    2.502758   2.556868   1.757038   0.000000
    35  H    4.644290   4.395077   2.890549   3.978460   0.000000
    36  H    4.403560   3.206600   3.809455   2.679806   4.220488
    37  H    6.432761   5.129282   5.387080   4.877939   4.254149
    38  H    8.292248   6.874223   8.506697   8.579409   6.801807
    39  H    9.088562   7.890176   9.079554   9.465421   7.004936
    40  H    9.911497   8.545678  10.184482  10.325141   8.363642
    41  H   10.959056   9.588834  10.676019  10.878618   8.402190
    42  H   10.312326   8.778548  10.194661  10.122629   8.230715
    43  H    7.381962   6.176210   6.854536   7.212233   4.589916
    44  H   11.210944   9.806081  10.426996  10.485438   8.050948
    45  H   10.391794   9.181395   9.105544   9.257270   6.639333
    46  O    8.614232   7.854801   6.705374   7.093989   4.390186
    47  H    9.572995   8.824852   7.628081   8.052635   5.260137
    48  H    8.394178   7.710991   6.365657   6.657648   4.381918
    49  Mg   7.404953   6.539317   5.864227   6.372656   3.223986
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553695   0.000000
    38  H    7.045420   5.984292   0.000000
    39  H    8.176933   6.942600   1.783749   0.000000
    40  H    8.802970   7.619844   1.766752   1.767877   0.000000
    41  H    9.105285   7.301571   3.094430   2.538070   2.489649
    42  H    8.113904   6.405684   2.534253   3.093406   2.489489
    43  H    5.825109   4.399409   2.669860   2.758176   4.017133
    44  H    8.398860   6.086003   4.763567   4.717768   4.998881
    45  H    7.323666   4.836780   5.979463   5.956235   6.762137
    46  O    5.853736   3.930648   7.546578   7.603149   8.820757
    47  H    6.799421   4.780569   8.084882   8.009924   9.229508
    48  H    5.508700   3.816154   8.167959   8.359054   9.537224
    49  Mg   5.169250   3.396186   5.756507   5.784760   7.094582
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760462   0.000000
    43  H    3.848003   3.781484   0.000000
    44  H    2.850422   2.924574   4.219641   0.000000
    45  H    4.930413   4.955609   4.251624   2.548701   0.000000
    46  O    7.633313   7.573542   5.049632   5.893435   3.518676
    47  H    7.811430   7.883449   5.614741   5.886464   3.391311
    48  H    8.463080   8.272618   5.712589   6.687512   4.311579
    49  Mg   6.258432   6.228079   3.157477   5.187438   3.454665
                   46         47         48         49
    46  O    0.000000
    47  H    0.978141   0.000000
    48  H    0.979167   1.600297   0.000000
    49  Mg   2.018058   2.738412   2.660054   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.269404   -3.195942   -1.619920
      2          6           0        3.715994   -3.592662   -0.221798
      3          6           0        2.379200   -2.969018    0.064333
      4          6           0        2.008256   -1.877364    0.831615
      5          7           0        1.184694   -3.406343   -0.529793
      6          6           0        0.156794   -2.604913   -0.130761
      7          7           0        0.621284   -1.643553    0.698249
      8          6           0        3.161406    3.677902   -2.303598
      9          6           0        3.355933    3.581939   -0.765075
     10          6           0        2.156618    3.014590   -0.056299
     11          6           0        1.809438    1.712839    0.262850
     12          7           0        1.076704    3.790158    0.395696
     13          6           0        0.137374    2.979524    0.961571
     14          7           0        0.544154    1.690679    0.892165
     15          6           0       -4.142569   -0.082918   -3.255519
     16          6           0       -4.942930   -0.164199   -1.938940
     17          6           0       -4.066317   -0.182797   -0.715307
     18          6           0       -2.695018   -0.080123   -0.549776
     19          7           0       -4.569620   -0.318477    0.588272
     20          6           0       -3.539473   -0.292418    1.480730
     21          7           0       -2.367641   -0.149332    0.825089
     22          1           0        5.246635   -3.664352   -1.778499
     23          1           0        4.397360   -2.109360   -1.702613
     24          1           0        3.606980   -3.526919   -2.430837
     25          1           0        4.422583   -3.278064    0.554924
     26          1           0        3.643346   -4.687131   -0.149985
     27          1           0        2.638329   -1.272765    1.466132
     28          1           0        1.099336   -4.206488   -1.148204
     29          1           0       -0.869546   -2.739078   -0.436332
     30          1           0        2.969489    2.690136   -2.740378
     31          1           0        4.066761    4.084286   -2.767155
     32          1           0        2.324870    4.337945   -2.566567
     33          1           0        4.222428    2.945624   -0.549045
     34          1           0        3.593151    4.575078   -0.359124
     35          1           0        2.368146    0.812987    0.058220
     36          1           0        1.011113    4.800662    0.321724
     37          1           0       -0.791480    3.335232    1.382163
     38          1           0       -3.542929    0.834241   -3.306795
     39          1           0       -3.477582   -0.946936   -3.376784
     40          1           0       -4.830126   -0.073584   -4.107038
     41          1           0       -5.571683   -1.066424   -1.947705
     42          1           0       -5.630792    0.691643   -1.877482
     43          1           0       -1.945999    0.055921   -1.313761
     44          1           0       -5.551007   -0.416947    0.827661
     45          1           0       -3.671435   -0.371537    2.548423
     46          8           0       -0.297008    0.034888    3.458992
     47          1           0       -0.672205   -0.583978    4.117013
     48          1           0        0.281195    0.684389    3.909103
     49         12           0       -0.414380   -0.039354    1.445719
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2052954      0.1540797      0.1185613
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.8917490273 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12321 LenP2D=   47601.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.55D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990    0.004390   -0.000863   -0.000410 Ang=   0.51 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.399896680     A.U. after   10 cycles
            NFock= 10  Conv=0.59D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12321 LenP2D=   47601.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000295050   -0.000137953    0.000280876
      3        6           0.000302066   -0.000338966    0.000067940
      4        6           0.000693818    0.000590540    0.000505973
      5        7          -0.000339110   -0.000500781   -0.000303473
      6        6          -0.000402971    0.001016835   -0.000323929
      7        7          -0.000005973   -0.001412451   -0.000207873
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000004282    0.000253880    0.000145456
     10        6           0.000125580    0.000460000   -0.000648342
     11        6           0.000962242    0.000115281    0.000840823
     12        7          -0.001044426   -0.000063391   -0.000218777
     13        6           0.000811516   -0.001373341    0.001511091
     14        7          -0.001053227    0.001310954   -0.001524729
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000064319   -0.000004158   -0.000122264
     17        6          -0.000053908   -0.000366131    0.000049655
     18        6          -0.000153094    0.000211942   -0.000041599
     19        7           0.000360639    0.000369811   -0.000063188
     20        6          -0.000475082   -0.000050439    0.000036525
     21        7           0.000744042    0.000354375    0.000138300
     22        1           0.000110817   -0.000009353    0.000010617
     23        1           0.000113981   -0.000577668   -0.000061642
     24        1          -0.000410719    0.000122962   -0.000348313
     25        1           0.000465653    0.000005378    0.000297022
     26        1          -0.000061963    0.000521416    0.000025295
     27        1           0.000268153   -0.000285669    0.000210068
     28        1          -0.000209119    0.000202047   -0.000138556
     29        1          -0.000451163    0.000273793    0.000101308
     30        1          -0.000114550    0.000361384   -0.000233493
     31        1           0.000099086    0.000003644   -0.000019126
     32        1          -0.000354273   -0.000255599   -0.000001774
     33        1           0.000413362    0.000231618   -0.000038884
     34        1           0.000091392   -0.000302279    0.000305827
     35        1           0.000343560    0.000533072   -0.000596766
     36        1          -0.000249196   -0.000451459    0.000114022
     37        1          -0.000535294   -0.000225195    0.000469128
     38        1          -0.000019807   -0.000002743   -0.000048647
     39        1          -0.000021954   -0.000016455   -0.000019588
     40        1          -0.000027096   -0.000015403   -0.000037584
     41        1          -0.000021229    0.000029235    0.000056890
     42        1           0.000000521   -0.000011894    0.000002955
     43        1          -0.000019249   -0.000134938   -0.000046940
     44        1          -0.000027932    0.000038855    0.000013009
     45        1          -0.000053366   -0.000110868    0.000032756
     46        8          -0.001874306   -0.000324501   -0.001301995
     47        1           0.000051802   -0.000267776    0.001042931
     48        1           0.001127074    0.000440265    0.000175367
     49       12           0.000902974   -0.000266598   -0.000085861
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001874306 RMS     0.000476503

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001549793 RMS     0.000264667
 Search for a local minimum.
 Step number  12 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12
 DE= -1.24D-04 DEPred=-9.46D-05 R= 1.31D+00
 TightC=F SS=  1.41D+00  RLast= 2.01D-01 DXNew= 3.4847D+00 6.0218D-01
 Trust test= 1.31D+00 RLast= 2.01D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00125   0.00230   0.00230   0.00231   0.00325
     Eigenvalues ---    0.00720   0.00753   0.00941   0.01073   0.01323
     Eigenvalues ---    0.01401   0.01416   0.01543   0.01588   0.01709
     Eigenvalues ---    0.01791   0.01850   0.01861   0.01881   0.01925
     Eigenvalues ---    0.01956   0.02036   0.02148   0.02210   0.02251
     Eigenvalues ---    0.02289   0.02296   0.02418   0.02659   0.03526
     Eigenvalues ---    0.03945   0.04047   0.04294   0.05253   0.05299
     Eigenvalues ---    0.05306   0.05350   0.05355   0.05362   0.05538
     Eigenvalues ---    0.05556   0.05572   0.05758   0.06619   0.08035
     Eigenvalues ---    0.08490   0.09414   0.09447   0.09473   0.09597
     Eigenvalues ---    0.12055   0.12222   0.12492   0.12835   0.12903
     Eigenvalues ---    0.12955   0.13448   0.15974   0.15990   0.15994
     Eigenvalues ---    0.15996   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16027   0.16053   0.16083
     Eigenvalues ---    0.16683   0.17644   0.18694   0.20635   0.22068
     Eigenvalues ---    0.22497   0.22756   0.22779   0.23120   0.23499
     Eigenvalues ---    0.23585   0.24054   0.24723   0.24863   0.24960
     Eigenvalues ---    0.25821   0.27408   0.27944   0.28031   0.31822
     Eigenvalues ---    0.31974   0.32211   0.33709   0.33717   0.33771
     Eigenvalues ---    0.33806   0.33881   0.33983   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34112   0.34134   0.34226   0.34238
     Eigenvalues ---    0.34325   0.34917   0.35753   0.36159   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37925   0.39311   0.39470
     Eigenvalues ---    0.40444   0.42781   0.43012   0.43268   0.45418
     Eigenvalues ---    0.45426   0.45522   0.45561   0.45578   0.47277
     Eigenvalues ---    0.49471   0.49560   0.49940   0.51872   0.53330
     Eigenvalues ---    0.54360   0.54885   0.630841000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-3.76780210D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.83506   -0.58304   -0.48093    0.25485   -0.02594
 Iteration  1 RMS(Cart)=  0.04530610 RMS(Int)=  0.00063068
 Iteration  2 RMS(Cart)=  0.00099808 RMS(Int)=  0.00004270
 Iteration  3 RMS(Cart)=  0.00000035 RMS(Int)=  0.00004270
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00016   0.00003   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00020  -0.00003   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00013   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00005  -0.00003   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00015   0.00006   0.00000   0.00000   7.95290
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00001  -0.00001   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00001  -0.00003   0.00000   0.00000   0.52825
   Z15        4.60240  -0.00016   0.00000   0.00000   0.00000   4.60240
    R1        2.93875  -0.00058   0.00100  -0.00100   0.00001   2.93876
    R2        2.06969  -0.00009  -0.00001  -0.00005  -0.00011   2.06958
    R3        2.07343  -0.00058   0.00050  -0.00074  -0.00024   2.07319
    R4        2.07521  -0.00055   0.00028  -0.00070  -0.00038   2.07483
    R5        2.83951  -0.00008  -0.00015   0.00026   0.00015   2.83966
    R6        2.07142  -0.00053   0.00037  -0.00065  -0.00028   2.07114
    R7        2.07724  -0.00052   0.00044  -0.00063  -0.00019   2.07705
    R8        2.61714  -0.00013  -0.00053   0.00001  -0.00050   2.61664
    R9        2.65309  -0.00074   0.00159  -0.00079   0.00079   2.65387
   R10        2.66990  -0.00068   0.00071  -0.00036   0.00038   2.67028
   R11        2.03981  -0.00044   0.00044  -0.00055  -0.00010   2.03970
   R12        2.57592   0.00018  -0.00084   0.00017  -0.00066   2.57527
   R13        1.91782  -0.00028   0.00024  -0.00024   0.00000   1.91782
   R14        2.55443  -0.00103   0.00108  -0.00088   0.00022   2.55465
   R15        2.03946  -0.00047   0.00035  -0.00061  -0.00026   2.03920
   R16        3.87498   0.00025  -0.00354   0.00132  -0.00218   3.87280
   R17        2.93614  -0.00038   0.00092  -0.00047   0.00048   2.93662
   R18        2.07293  -0.00044   0.00046  -0.00056  -0.00017   2.07276
   R19        2.06983  -0.00008  -0.00005   0.00004   0.00007   2.06991
   R20        2.07406  -0.00044   0.00025  -0.00065  -0.00043   2.07362
   R21        2.84252   0.00002  -0.00015   0.00041   0.00023   2.84275
   R22        2.07214  -0.00047   0.00035  -0.00055  -0.00020   2.07195
   R23        2.07646  -0.00041   0.00028  -0.00063  -0.00035   2.07611
   R24        2.61640  -0.00015   0.00004   0.00019   0.00024   2.61663
   R25        2.65372  -0.00124   0.00106  -0.00162  -0.00060   2.65312
   R26        2.67079  -0.00044  -0.00105  -0.00039  -0.00143   2.66935
   R27        2.03860  -0.00082   0.00081  -0.00106  -0.00025   2.03835
   R28        2.57702   0.00020  -0.00082   0.00033  -0.00053   2.57650
   R29        1.91869  -0.00048   0.00035  -0.00046  -0.00011   1.91859
   R30        2.55736  -0.00155   0.00169  -0.00126   0.00044   2.55780
   R31        2.04072  -0.00074   0.00050  -0.00088  -0.00038   2.04035
   R32        3.88118   0.00059  -0.00603   0.00250  -0.00355   3.87763
   R33        2.91567   0.00006  -0.00005   0.00007   0.00004   2.91572
   R34        2.07300   0.00000   0.00002   0.00000  -0.00004   2.07296
   R35        2.07306   0.00002  -0.00003   0.00003   0.00004   2.07309
   R36        2.06828  -0.00005   0.00005  -0.00006   0.00000   2.06828
   R37        2.84470  -0.00002   0.00008  -0.00011  -0.00005   2.84465
   R38        2.07820  -0.00004  -0.00003  -0.00005  -0.00008   2.07812
   R39        2.07818  -0.00001   0.00002  -0.00002   0.00000   2.07818
   R40        2.61739   0.00002  -0.00023   0.00011  -0.00016   2.61723
   R41        2.65306   0.00005   0.00028  -0.00004   0.00024   2.65330
   R42        2.67396  -0.00022  -0.00028  -0.00052  -0.00081   2.67314
   R43        2.03811  -0.00006   0.00003  -0.00007  -0.00004   2.03807
   R44        2.57611   0.00026  -0.00020   0.00019   0.00000   2.57611
   R45        1.91798  -0.00004  -0.00001  -0.00002  -0.00003   1.91795
   R46        2.55185  -0.00027   0.00048   0.00002   0.00052   2.55237
   R47        2.03849  -0.00001   0.00005   0.00001   0.00006   2.03855
   R48        3.87855   0.00030  -0.00216   0.00099  -0.00119   3.87736
   R49        1.84842  -0.00049   0.00087  -0.00030   0.00057   1.84899
   R50        1.85036  -0.00054   0.00007  -0.00084  -0.00077   1.84958
   R51        3.81358   0.00029   0.01141   0.00214   0.01355   3.82712
    A1        1.91622   0.00006  -0.00022   0.00027   0.00007   1.91629
    A2        1.94109  -0.00011   0.00006  -0.00056  -0.00050   1.94059
    A3        1.95232  -0.00002  -0.00051  -0.00018  -0.00072   1.95160
    A4        1.88449   0.00006  -0.00032   0.00031   0.00003   1.88452
    A5        1.87801  -0.00003   0.00085   0.00019   0.00105   1.87906
    A6        1.88932   0.00004   0.00017   0.00001   0.00015   1.88947
    A7        1.96266   0.00012   0.00015   0.00105   0.00130   1.96396
    A8        1.91181  -0.00004   0.00006  -0.00040  -0.00038   1.91143
    A9        1.91373  -0.00007   0.00001  -0.00057  -0.00059   1.91314
   A10        1.89592  -0.00011   0.00159  -0.00021   0.00136   1.89728
   A11        1.91985   0.00004  -0.00159   0.00005  -0.00157   1.91828
   A12        1.85675   0.00006  -0.00021   0.00002  -0.00018   1.85657
   A13        2.30627  -0.00005   0.00218   0.00044   0.00263   2.30890
   A14        2.14965   0.00026  -0.00216   0.00038  -0.00177   2.14788
   A15        1.82565  -0.00021   0.00003  -0.00064  -0.00064   1.82500
   A16        1.91887   0.00031  -0.00021   0.00092   0.00075   1.91962
   A17        2.22791  -0.00021   0.00073  -0.00062   0.00011   2.22802
   A18        2.13627  -0.00011  -0.00052  -0.00027  -0.00080   2.13547
   A19        1.91194  -0.00017   0.00031  -0.00006   0.00025   1.91219
   A20        2.18342  -0.00006  -0.00025  -0.00049  -0.00074   2.18268
   A21        2.18768   0.00024  -0.00009   0.00060   0.00051   2.18819
   A22        1.91617   0.00027  -0.00041   0.00068   0.00030   1.91647
   A23        2.16657  -0.00007   0.00088  -0.00002   0.00085   2.16741
   A24        2.20042  -0.00019  -0.00048  -0.00066  -0.00115   2.19926
   A25        1.85201  -0.00019   0.00033  -0.00095  -0.00066   1.85135
   A26        2.20294  -0.00004  -0.00139  -0.00045  -0.00190   2.20103
   A27        2.22231   0.00021   0.00214   0.00234   0.00442   2.22673
   A28        1.93967  -0.00006   0.00005  -0.00037  -0.00029   1.93938
   A29        1.91612   0.00008  -0.00035   0.00057   0.00017   1.91629
   A30        1.94961  -0.00002  -0.00054  -0.00048  -0.00101   1.94860
   A31        1.88619   0.00001  -0.00031   0.00001  -0.00031   1.88588
   A32        1.88891   0.00003   0.00047   0.00008   0.00061   1.88952
   A33        1.88124  -0.00004   0.00071   0.00021   0.00088   1.88212
   A34        1.97149   0.00023  -0.00201  -0.00016  -0.00228   1.96921
   A35        1.90695  -0.00008   0.00051  -0.00039   0.00017   1.90712
   A36        1.91456  -0.00013   0.00011  -0.00055  -0.00041   1.91415
   A37        1.89478  -0.00011   0.00166   0.00072   0.00240   1.89718
   A38        1.91660   0.00004  -0.00019   0.00055   0.00038   1.91698
   A39        1.85575   0.00005   0.00006  -0.00016  -0.00011   1.85564
   A40        2.29584   0.00027   0.00027   0.00105   0.00136   2.29720
   A41        2.16096   0.00013  -0.00074   0.00001  -0.00078   2.16018
   A42        1.82579  -0.00040   0.00038  -0.00107  -0.00068   1.82511
   A43        1.91971   0.00041  -0.00060   0.00142   0.00082   1.92052
   A44        2.22770  -0.00001  -0.00037  -0.00053  -0.00089   2.22681
   A45        2.13536  -0.00039   0.00087  -0.00092  -0.00004   2.13532
   A46        1.91236   0.00002   0.00008   0.00026   0.00034   1.91270
   A47        2.18449  -0.00022   0.00007  -0.00102  -0.00095   2.18354
   A48        2.18627   0.00019  -0.00017   0.00080   0.00064   2.18691
   A49        1.91537   0.00034  -0.00086   0.00085   0.00003   1.91540
   A50        2.16310  -0.00012   0.00071  -0.00017   0.00052   2.16362
   A51        2.20460  -0.00021   0.00013  -0.00064  -0.00052   2.20408
   A52        1.85147  -0.00037   0.00094  -0.00143  -0.00050   1.85098
   A53        2.15441   0.00007   0.00107   0.00155   0.00262   2.15703
   A54        2.27591   0.00028  -0.00242  -0.00052  -0.00310   2.27281
   A55        1.94710  -0.00006   0.00001  -0.00014  -0.00010   1.94700
   A56        1.94688  -0.00002   0.00003  -0.00014  -0.00015   1.94673
   A57        1.91608   0.00000   0.00023  -0.00012   0.00009   1.91617
   A58        1.89861   0.00002   0.00003   0.00012   0.00017   1.89878
   A59        1.87538   0.00004  -0.00019   0.00025   0.00009   1.87547
   A60        1.87708   0.00002  -0.00012   0.00006  -0.00010   1.87698
   A61        1.97381  -0.00015  -0.00031  -0.00039  -0.00075   1.97306
   A62        1.91027  -0.00001   0.00039   0.00002   0.00045   1.91073
   A63        1.90832   0.00005  -0.00023  -0.00003  -0.00029   1.90803
   A64        1.90634   0.00008   0.00034   0.00048   0.00084   1.90717
   A65        1.90544   0.00004  -0.00007  -0.00016  -0.00022   1.90522
   A66        1.85595  -0.00001  -0.00011   0.00012   0.00001   1.85595
   A67        2.30875  -0.00013  -0.00033  -0.00042  -0.00080   2.30795
   A68        2.14979   0.00011   0.00039   0.00027   0.00072   2.15051
   A69        1.82464   0.00002  -0.00006   0.00012   0.00005   1.82469
   A70        1.91937  -0.00002   0.00018   0.00000   0.00021   1.91958
   A71        2.22973   0.00006  -0.00024   0.00005  -0.00021   2.22953
   A72        2.13384  -0.00004   0.00001   0.00005   0.00005   2.13390
   A73        1.91253  -0.00013   0.00004  -0.00023  -0.00021   1.91232
   A74        2.18342   0.00006  -0.00017   0.00007  -0.00010   2.18332
   A75        2.18723   0.00007   0.00013   0.00018   0.00032   2.18754
   A76        1.91763  -0.00003  -0.00013   0.00004  -0.00009   1.91755
   A77        2.15812   0.00006   0.00068   0.00022   0.00089   2.15901
   A78        2.20742  -0.00003  -0.00054  -0.00027  -0.00081   2.20661
   A79        1.85060   0.00016  -0.00003   0.00010   0.00004   1.85063
   A80        2.10758  -0.00009   0.00605   0.00376   0.00964   2.11722
   A81        2.32500  -0.00007  -0.00593  -0.00382  -0.00974   2.31526
   A82        1.91447   0.00072  -0.00126   0.00218   0.00078   1.91525
   A83        2.24663  -0.00091  -0.00557  -0.00467  -0.01036   2.23626
   A84        2.11454   0.00021   0.00413   0.00142   0.00542   2.11997
   A85        1.90183   0.00001   0.00429   0.00428   0.00866   1.91049
   A86        1.90553   0.00019  -0.00703  -0.00169  -0.00868   1.89685
   A87        1.94235  -0.00046   0.00390  -0.00083   0.00300   1.94535
   A88        1.99083  -0.00019   0.00059  -0.00041   0.00004   1.99087
   A89        1.78314   0.00008  -0.00270  -0.00096  -0.00362   1.77952
   A90        1.93798   0.00034   0.00166  -0.00024   0.00147   1.93945
    D1        3.13131  -0.00003   0.00457   0.00086   0.00545   3.13676
    D2        1.02137   0.00005   0.00242   0.00071   0.00314   1.02451
    D3       -1.01007   0.00005   0.00265   0.00123   0.00391  -1.00616
    D4        1.04672  -0.00008   0.00507   0.00065   0.00568   1.05241
    D5       -1.06321   0.00000   0.00292   0.00049   0.00337  -1.05985
    D6       -3.09465   0.00000   0.00314   0.00102   0.00414  -3.09051
    D7       -1.06824  -0.00004   0.00517   0.00116   0.00635  -1.06189
    D8        3.10501   0.00004   0.00302   0.00100   0.00403   3.10904
    D9        1.07357   0.00004   0.00324   0.00153   0.00481   1.07838
   D10       -1.77070   0.00004   0.01587   0.00548   0.02135  -1.74935
   D11        1.29973  -0.00002   0.01693   0.00932   0.02627   1.32599
   D12        0.34834  -0.00001   0.01713   0.00552   0.02265   0.37098
   D13       -2.86443  -0.00006   0.01819   0.00936   0.02757  -2.83686
   D14        2.37412   0.00002   0.01691   0.00545   0.02234   2.39646
   D15       -0.83864  -0.00004   0.01797   0.00930   0.02726  -0.81138
   D16        3.06916   0.00003   0.00561  -0.00148   0.00418   3.07334
   D17       -0.08999  -0.00009   0.00864   0.00011   0.00876  -0.08123
   D18       -0.01089   0.00006   0.00478  -0.00482  -0.00001  -0.01090
   D19        3.11315  -0.00006   0.00780  -0.00324   0.00456   3.11771
   D20       -3.08529   0.00017  -0.00538   0.00104  -0.00438  -3.08967
   D21        0.07352  -0.00003  -0.00292  -0.00249  -0.00542   0.06810
   D22        0.00179   0.00013  -0.00447   0.00401  -0.00048   0.00131
   D23       -3.12259  -0.00008  -0.00201   0.00048  -0.00152  -3.12411
   D24        0.01603  -0.00023  -0.00338   0.00391   0.00049   0.01653
   D25       -3.01537  -0.00007  -0.01359  -0.00494  -0.01854  -3.03391
   D26       -3.10910  -0.00012  -0.00622   0.00243  -0.00380  -3.11290
   D27        0.14268   0.00004  -0.01644  -0.00642  -0.02283   0.11985
   D28        0.00835  -0.00028   0.00254  -0.00172   0.00082   0.00918
   D29       -3.12571  -0.00018   0.00511  -0.00306   0.00209  -3.12362
   D30        3.13268  -0.00008   0.00007   0.00180   0.00185   3.13453
   D31       -0.00139   0.00002   0.00264   0.00047   0.00312   0.00173
   D32       -0.01469   0.00031   0.00048  -0.00129  -0.00079  -0.01548
   D33        3.01510   0.00013   0.01053   0.00745   0.01807   3.03317
   D34        3.11919   0.00021  -0.00214   0.00008  -0.00207   3.11712
   D35       -0.13421   0.00003   0.00791   0.00882   0.01679  -0.11742
   D36        0.88129  -0.00019   0.00376  -0.00032   0.00354   0.88483
   D37        3.06601  -0.00029   0.00267   0.00090   0.00355   3.06956
   D38       -1.07184  -0.00004   0.00252  -0.00112   0.00142  -1.07042
   D39       -2.12705   0.00003  -0.00840  -0.01076  -0.01910  -2.14615
   D40        0.05767  -0.00008  -0.00950  -0.00954  -0.01910   0.03858
   D41        2.20301   0.00017  -0.00965  -0.01157  -0.02123   2.18178
   D42       -1.04353   0.00006  -0.00421  -0.00125  -0.00550  -1.04903
   D43        1.06739   0.00001  -0.00307  -0.00072  -0.00384   1.06355
   D44        3.09530  -0.00005  -0.00264  -0.00144  -0.00411   3.09119
   D45       -3.12928   0.00004  -0.00363  -0.00140  -0.00505  -3.13432
   D46       -1.01836  -0.00001  -0.00248  -0.00087  -0.00338  -1.02174
   D47        1.00955  -0.00008  -0.00206  -0.00159  -0.00365   1.00590
   D48        1.06803   0.00004  -0.00394  -0.00173  -0.00562   1.06241
   D49       -3.10424  -0.00001  -0.00280  -0.00120  -0.00396  -3.10820
   D50       -1.07633  -0.00007  -0.00237  -0.00192  -0.00422  -1.08055
   D51        1.56536  -0.00009  -0.03141  -0.02342  -0.05483   1.51053
   D52       -1.53322  -0.00006  -0.02832  -0.02315  -0.05144  -1.58466
   D53       -0.55246  -0.00006  -0.03191  -0.02333  -0.05524  -0.60770
   D54        2.63215  -0.00002  -0.02882  -0.02306  -0.05185   2.58030
   D55       -2.57460  -0.00008  -0.03282  -0.02384  -0.05667  -2.63128
   D56        0.61000  -0.00004  -0.02973  -0.02357  -0.05329   0.55671
   D57       -3.10159  -0.00016   0.00253   0.00455   0.00713  -3.09445
   D58        0.00913   0.00020  -0.00046   0.00365   0.00318   0.01232
   D59        0.00308  -0.00018  -0.00014   0.00433   0.00421   0.00729
   D60        3.11380   0.00017  -0.00314   0.00343   0.00026   3.11406
   D61        3.11267  -0.00017  -0.00195  -0.00599  -0.00798   3.10468
   D62       -0.04029   0.00002  -0.00316  -0.00197  -0.00515  -0.04544
   D63        0.00434  -0.00015   0.00044  -0.00583  -0.00541  -0.00107
   D64        3.13457   0.00003  -0.00078  -0.00181  -0.00259   3.13198
   D65       -0.00932   0.00044  -0.00019  -0.00131  -0.00153  -0.01085
   D66        3.08076   0.00022  -0.00854  -0.00856  -0.01722   3.06354
   D67       -3.12197   0.00010   0.00264  -0.00048   0.00220  -3.11978
   D68       -0.03189  -0.00012  -0.00570  -0.00773  -0.01350  -0.04539
   D69       -0.01051   0.00044  -0.00057   0.00528   0.00472  -0.00579
   D70       -3.13724   0.00008  -0.00077   0.00296   0.00220  -3.13504
   D71       -3.14072   0.00025   0.00064   0.00127   0.00190  -3.13882
   D72        0.01573  -0.00010   0.00044  -0.00105  -0.00062   0.01511
   D73        0.01198  -0.00054   0.00047  -0.00244  -0.00196   0.01001
   D74       -3.07317  -0.00028   0.00950   0.00543   0.01492  -3.05825
   D75        3.13827  -0.00017   0.00068  -0.00005   0.00064   3.13891
   D76        0.05312   0.00009   0.00972   0.00782   0.01752   0.07065
   D77       -0.14127   0.00017   0.00141   0.00464   0.00612  -0.13515
   D78       -2.27531   0.00005   0.00690   0.00392   0.01087  -2.26444
   D79        1.91523  -0.00031   0.00633   0.00503   0.01139   1.92662
   D80        2.93532  -0.00014  -0.00902  -0.00452  -0.01350   2.92182
   D81        0.80127  -0.00026  -0.00353  -0.00524  -0.00874   0.79253
   D82       -1.29138  -0.00062  -0.00410  -0.00413  -0.00822  -1.29959
   D83       -1.06551   0.00001  -0.00035   0.00064   0.00032  -1.06520
   D84        3.08805   0.00002  -0.00086   0.00028  -0.00057   3.08748
   D85        1.06154   0.00001  -0.00082   0.00014  -0.00067   1.06087
   D86        1.06182  -0.00001  -0.00029   0.00060   0.00035   1.06217
   D87       -1.06781  -0.00001  -0.00080   0.00024  -0.00054  -1.06834
   D88       -3.09432  -0.00002  -0.00075   0.00010  -0.00064  -3.09495
   D89        3.14073   0.00000  -0.00027   0.00050   0.00020   3.14094
   D90        1.01111   0.00000  -0.00078   0.00014  -0.00068   1.01043
   D91       -1.01540  -0.00001  -0.00074   0.00000  -0.00078  -1.01618
   D92        0.05964   0.00004  -0.00070   0.00015  -0.00057   0.05907
   D93       -3.08602  -0.00001  -0.00027  -0.00723  -0.00756  -3.09358
   D94        2.19147  -0.00001  -0.00016   0.00026   0.00010   2.19157
   D95       -0.95420  -0.00006   0.00027  -0.00713  -0.00688  -0.96108
   D96       -2.06903   0.00004  -0.00014   0.00058   0.00045  -2.06858
   D97        1.06849  -0.00001   0.00029  -0.00680  -0.00653   1.06196
   D98        3.13643   0.00006  -0.00136   0.00204   0.00066   3.13709
   D99        0.01816  -0.00005   0.00091  -0.00319  -0.00224   0.01591
   D100      -0.00164   0.00010  -0.00172   0.00842   0.00669   0.00505
   D101      -3.11992   0.00000   0.00054   0.00320   0.00379  -3.11613
   D102      -3.13531  -0.00012   0.00183  -0.00407  -0.00220  -3.13751
   D103       0.00226   0.00001   0.00241   0.00208   0.00451   0.00677
   D104       0.00317  -0.00016   0.00216  -0.00971  -0.00755  -0.00437
   D105       3.14074  -0.00003   0.00273  -0.00357  -0.00084   3.13990
   D106      -0.00046   0.00000   0.00069  -0.00418  -0.00348  -0.00394
   D107       3.13637  -0.00003   0.00999   0.00283   0.01302  -3.13380
   D108       3.11934   0.00009  -0.00143   0.00071  -0.00077   3.11856
   D109      -0.02702   0.00007   0.00787   0.00771   0.01573  -0.01129
   D110      -0.00363   0.00017  -0.00183   0.00756   0.00572   0.00209
   D111       3.13300   0.00013  -0.00047   0.00512   0.00468   3.13768
   D112      -3.14119   0.00004  -0.00241   0.00140  -0.00101   3.14099
   D113      -0.00455  -0.00001  -0.00104  -0.00104  -0.00205  -0.00660
   D114       0.00248  -0.00010   0.00070  -0.00210  -0.00140   0.00109
   D115      -3.13349  -0.00007  -0.01037  -0.01039  -0.02065   3.12905
   D116      -3.13398  -0.00006  -0.00071   0.00042  -0.00032  -3.13430
   D117       0.01323  -0.00003  -0.01179  -0.00786  -0.01957  -0.00634
   D118      -1.10153   0.00002   0.01816   0.00932   0.02738  -1.07415
   D119       1.03049   0.00004   0.01883   0.01332   0.03214   1.06263
   D120       3.03371   0.00024   0.01689   0.01169   0.02857   3.06228
   D121       2.03378  -0.00002   0.03050   0.01858   0.04900   2.08278
   D122      -2.11739   0.00001   0.03117   0.02258   0.05376  -2.06363
   D123      -0.11416   0.00021   0.02923   0.02095   0.05019  -0.06397
   D124      -1.17073   0.00011   0.05848   0.04481   0.10329  -1.06744
   D125       3.08511   0.00025   0.05328   0.04073   0.09394  -3.10413
   D126       0.95586   0.00026   0.05334   0.04190   0.09530   1.05116
   D127       1.82487   0.00044   0.03327   0.03468   0.06797   1.89285
   D128      -0.20246   0.00058   0.02808   0.03061   0.05862  -0.14385
   D129      -2.33171   0.00059   0.02813   0.03177   0.05998  -2.27173
         Item               Value     Threshold  Converged?
 Maximum Force            0.001550     0.000450     NO 
 RMS     Force            0.000268     0.000300     YES
 Maximum Displacement     0.245584     0.001800     NO 
 RMS     Displacement     0.045381     0.001200     NO 
 Predicted change in Energy=-1.045611D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648129    3.075850
      2          6           0       -3.140743   -3.224126    1.651995
      3          6           0       -1.900681   -2.668469    1.010479
      4          6           0       -1.705247   -1.673184    0.067872
      5          7           0       -0.605115   -3.078421    1.365023
      6          6           0        0.310883   -2.354184    0.662470
      7          7           0       -0.322454   -1.468606   -0.138882
      8          6           0       -2.046016    4.208493    2.700645
      9          6           0       -2.576438    4.017792    1.252482
     10          6           0       -1.590913    3.317283    0.357499
     11          6           0       -1.352760    1.973028    0.126083
     12          7           0       -0.633097    3.985020   -0.422146
     13          6           0        0.135707    3.072748   -1.082165
     14          7           0       -0.268599    1.820196   -0.766423
     15          6           0        5.226603    0.279539    2.435484
     16          6           0        5.704536    0.068703    0.983668
     17          6           0        4.570447   -0.040009   -0.000213
     18          6           0        3.197782    0.073267    0.145142
     19          7           0        4.760761   -0.289575   -1.368750
     20          6           0        3.552254   -0.326962   -1.998415
     21          7           0        2.562487   -0.109704   -1.105427
     22          1           0       -4.298643   -3.077850    3.498412
     23          1           0       -3.504161   -1.557994    3.047410
     24          1           0       -2.558025   -2.885594    3.758877
     25          1           0       -4.000514   -2.994593    1.012210
     26          1           0       -3.076604   -4.320178    1.703362
     27          1           0       -2.458132   -1.115092   -0.467593
     28          1           0       -0.387807   -3.812409    2.031350
     29          1           0        1.378779   -2.487987    0.740834
     30          1           0       -1.822749    3.242659    3.170127
     31          1           0       -2.802951    4.714859    3.309274
     32          1           0       -1.134727    4.819430    2.720771
     33          1           0       -3.503266    3.432689    1.280721
     34          1           0       -2.840697    4.994213    0.823814
     35          1           0       -1.865039    1.129587    0.561577
     36          1           0       -0.534725    4.993286   -0.489227
     37          1           0        0.948342    3.334284   -1.743213
     38          1           0        4.652790    1.208598    2.539972
     39          1           0        4.608813   -0.558238    2.781822
     40          1           0        6.090722    0.350457    3.103443
     41          1           0        6.320953   -0.840338    0.928932
     42          1           0        6.357744    0.903519    0.690753
     43          1           0        2.644734    0.287080    1.046021
     44          1           0        5.661028   -0.423780   -1.817752
     45          1           0        3.433713   -0.500472   -3.056504
     46          8           0       -0.044196   -0.159764   -3.228869
     47          1           0        0.110983   -0.904800   -3.843843
     48          1           0       -0.662713    0.480815   -3.635149
     49         12           0        0.522086    0.000833   -1.291067
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555124   0.000000
     3  C    2.543036   1.502682   0.000000
     4  C    3.580135   2.641120   1.384664   0.000000
     5  N    3.291724   2.555972   1.404369   2.206260   0.000000
     6  C    4.423179   3.694547   2.260729   2.209544   1.362773
     7  N    4.593488   3.772512   2.291616   1.413052   2.221066
     8  C    6.996056   7.585638   7.083106   6.453041   7.547131
     9  C    6.957849   7.274848   6.724678   5.877881   7.365800
    10  C    6.796431   6.846000   6.029226   5.000172   6.549193
    11  C    5.846624   5.704007   4.756666   3.663673   5.254625
    12  N    7.987695   7.909623   6.923012   5.779697   7.286079
    13  C    7.899832   7.606667   6.441088   5.218771   6.661414
    14  N    6.666035   6.288333   5.095997   3.868296   5.352827
    15  C    9.117424   9.105054   7.843441   7.580848   6.814009
    16  C    9.714098   9.461942   8.082830   7.666664   7.061269
    17  C    8.918578   8.504755   7.057322   6.485078   6.154857
    18  C    7.701796   7.302076   5.853225   5.205358   5.087561
    19  N    9.573808   8.953784   7.462886   6.766647   6.636550
    20  C    8.902275   8.155688   6.653615   5.807165   6.013897
    21  N    7.699993   7.059025   5.562752   4.694109   4.995009
    22  H    1.095174   2.184350   3.479601   4.524090   4.265383
    23  H    1.097083   2.203463   2.820176   3.482386   3.680569
    24  H    1.097952   2.212040   2.834244   3.977523   3.095412
    25  H    2.181393   1.096000   2.125008   2.811787   3.414709
    26  H    2.184969   1.099128   2.142668   3.400298   2.786520
    27  H    3.970367   3.067024   2.215498   1.079363   3.262946
    28  H    3.380083   2.840536   2.153964   3.188601   1.014865
    29  H    5.306978   4.668854   3.295473   3.260061   2.161958
    30  H    6.094951   6.772085   6.293774   5.814061   6.685588
    31  H    7.389584   8.117152   7.785377   7.246981   8.327413
    32  H    7.807092   8.358539   7.718835   7.036861   8.030853
    33  H    6.341373   6.677009   6.313909   5.547415   7.127478
    34  H    7.985766   8.265410   7.722381   6.805504   8.393936
    35  H    4.785456   4.665966   3.824658   2.850404   4.465452
    36  H    8.900593   8.882681   7.925746   6.791341   8.282249
    37  H    8.819504   8.441611   7.192552   5.949479   7.293638
    38  H    8.930559   9.009811   7.766529   7.405442   6.885100
    39  H    8.266954   8.272792   7.068539   6.962470   5.961853
    40  H    9.938140  10.005213   8.795279   8.607377   7.720981
    41  H   10.102849   9.784118   8.422825   8.115106   7.291749
    42  H   10.639952  10.401092   9.003494   8.487591   8.049341
    43  H    7.005985   6.794669   5.421931   4.870498   4.689337
    44  H   10.521949   9.866725   8.379556   7.705751   7.512771
    45  H    9.418188   8.532979   7.049561   6.127470   6.519805
    46  O    7.556265   6.542305   5.264239   3.989741   5.471475
    47  H    7.945925   6.793911   5.542721   4.380709   5.689438
    48  H    7.888874   6.915280   5.747383   4.408962   6.137850
    49  Mg   6.430095   5.698973   4.276925   3.100010   4.219858
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351862   0.000000
     8  C    7.264837   6.577463   0.000000
     9  C    7.020457   6.092364   1.553992   0.000000
    10  C    5.989605   4.975953   2.547882   1.504316   0.000000
    11  C    4.666924   3.602301   3.479408   2.635759   1.384663
    12  N    6.500231   5.469805   3.434837   2.565547   1.403970
    13  C    5.703160   4.660857   4.512148   3.701272   2.261338
    14  N    4.450054   3.348570   4.569872   3.772469   2.291939
    15  C    5.851870   6.362028   8.270307   8.732782   7.747544
    16  C    5.921574   6.320446   8.953040   9.178349   8.010551
    17  C    4.892693   5.099078   8.313963   8.313421   7.025790
    18  C    3.807143   3.853583   7.150391   7.080049   5.787947
    19  N    5.309414   5.361134   9.117280   8.902738   7.505539
    20  C    4.657942   4.446861   8.601868   8.185724   6.729266
    21  N    3.637702   3.332223   7.373690   7.000322   5.579886
    22  H    5.460218   5.624025   7.668217   7.639262   7.621998
    23  H    4.569071   4.503744   5.958087   5.930584   5.887653
    24  H    4.254499   4.711492   7.190832   7.344323   7.140053
    25  H    4.372709   4.145091   7.652144   7.159557   6.787827
    26  H    4.052611   4.371576   8.648405   8.365118   7.896165
    27  H    3.237257   2.189553   6.208713   5.414716   4.591164
    28  H    2.118588   3.194932   8.217814   8.167544   7.421707
    29  H    1.079096   2.169616   7.772575   7.630903   6.532011
    30  H    6.493487   5.949491   1.096858   2.201418   2.823153
    31  H    8.165348   7.501858   1.095348   2.183484   3.483565
    32  H    7.601785   6.955343   1.097313   2.208400   2.837183
    33  H    6.958295   6.012947   2.177530   1.096427   2.126676
    34  H    7.997339   7.002596   2.184346   1.098630   2.142780
    35  H    4.108707   3.101744   3.753402   3.053714   2.214228
    36  H    7.485104   6.474863   3.615962   2.855474   2.154406
    37  H    6.209053   5.220781   5.429392   4.676051   3.295618
    38  H    5.922042   6.252737   7.341606   7.861993   6.942158
    39  H    5.117546   5.803161   8.186272   8.654869   7.702831
    40  H    6.832274   7.412859   9.014055   9.591406   8.680425
    41  H    6.203521   6.757944   9.931557  10.142469   8.956002
    42  H    6.868622   7.137249   9.251254   9.478072   8.313752
    43  H    3.545455   3.645632   6.333908   6.420396   5.253275
    44  H    6.205000   6.301771  10.063418   9.849353   8.444994
    45  H    5.197989   4.853719   9.238319   8.666255   7.174785
    46  O    4.481527   3.367271   7.632043   6.629233   5.229171
    47  H    4.737883   3.772595   8.580718   7.578038   6.194651
    48  H    5.239717   4.017449   7.480066   6.329414   4.984811
    49  Mg   3.067087   2.049397   6.342973   5.675073   4.263962
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206033   0.000000
    13  C    2.210154   1.363424   0.000000
    14  N    1.412561   2.222127   1.353530   0.000000
    15  C    7.175601   7.498848   6.789189   6.543934   0.000000
    16  C    7.359846   7.581519   6.656110   6.465979   1.542932
    17  C    6.257208   6.592098   5.525106   5.240592   2.542689
    18  C    4.931215   5.504476   4.458640   3.987293   3.066647
    19  N    6.687976   6.947080   5.725248   5.487111   3.874673
    20  C    5.819158   6.212485   4.906153   4.552692   4.778153
    21  N    4.602559   5.238835   4.002225   3.443034   4.448266
    22  H    6.749978   8.870803   8.858612   7.643358  10.155402
    23  H    5.062687   7.141837   7.193456   6.035425   8.942999
    24  H    6.185149   8.269924   8.135953   6.918401   8.507048
    25  H    5.698515   7.881108   7.635926   6.346095   9.893702
    26  H    6.712964   8.914304   8.528392   7.189501   9.520328
    27  H    3.333283   5.417006   4.964242   3.674135   8.332346
    28  H    6.167045   8.178001   7.574525   6.290308   6.959092
    29  H    5.266866   6.877498   5.982502   4.852434   5.033566
    30  H    3.331525   3.856268   4.684700   4.464886   7.682002
    31  H    4.444480   4.377719   5.533261   5.604758   9.214625
    32  H    3.857713   3.290259   4.373468   4.680396   7.820391
    33  H    2.844025   3.382706   4.353724   4.153794   9.353419
    34  H    3.439237   2.728440   4.022905   4.383940   9.481928
    35  H    1.078646   3.261731   3.237399   2.188412   7.384138
    36  H    3.189004   1.015272   2.118849   3.196273   7.997890
    37  H    3.262263   2.160931   1.079704   2.174288   6.715392
    38  H    6.517503   6.665078   6.082678   5.960400   1.096964
    39  H    7.000043   7.640957   6.937084   6.483528   1.097034
    40  H    8.179415   8.417218   7.771254   7.587948   1.094486
    41  H    8.212519   8.571365   7.590390   7.305811   2.172884
    42  H    7.804779   7.720495   6.823675   6.846319   2.170925
    43  H    4.434937   5.155041   4.310956   3.758046   2.932014
    44  H    7.662663   7.810329   6.579967   6.426601   4.332828
    45  H    6.257586   6.602910   5.248119   4.933263   5.829649
    46  O    4.185312   5.040211   3.884564   3.167687   7.749787
    47  H    5.117103   6.014316   4.842351   4.127977   8.185485
    48  H    4.104842   4.754337   3.724691   3.190432   8.460327
    49  Mg   3.068047   4.238303   3.103158   2.051954   6.008106
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505323   0.000000
    18  C    2.643286   1.384980   0.000000
    19  N    2.559872   1.404064   2.205998   0.000000
    20  C    3.698877   2.260945   2.209224   1.363219   0.000000
    21  N    3.777382   2.293089   1.414567   2.221283   1.350654
    22  H   10.783706  10.006479   8.796041  10.655352   9.970911
    23  H    9.576287   8.763081   7.483329   9.456230   8.761779
    24  H    9.203236   8.546533   7.412371   9.305724   8.776589
    25  H   10.177062   9.122277   7.872677   9.473438   8.557126
    26  H    9.843203   8.927453   7.816542   9.333162   8.578501
    27  H    8.374764   7.125670   5.811798   7.321609   6.252143
    28  H    7.299130   6.553055   5.613618   7.104842   6.626569
    29  H    5.030686   4.090048   3.197443   4.552049   4.110657
    30  H    8.456632   7.854930   6.663431   8.741892   8.267205
    31  H    9.968577   9.377018   8.219787  10.204803   9.694336
    32  H    8.506612   7.972886   6.923190   8.808115   8.409748
    33  H    9.807561   8.881738   7.581510   9.442938   8.641069
    34  H    9.864441   8.997081   7.819177   9.513565   8.783490
    35  H    7.655200   6.564986   5.188582   7.045665   6.166210
    36  H    8.083893   7.185818   6.208109   7.531557   6.876488
    37  H    6.381323   5.248195   4.388633   5.273245   4.500023
    38  H    2.197183   2.831667   3.023447   4.187396   4.915901
    39  H    2.197048   2.830150   3.056450   4.162032   4.901068
    40  H    2.173009   3.477984   4.146984   4.709453   5.738612
    41  H    1.099692   2.137313   3.347118   2.831410   4.061848
    42  H    1.099727   2.135910   3.312457   2.866249   4.076333
    43  H    3.068218   2.215844   1.078499   3.262088   3.235619
    44  H    2.844712   2.154088   3.188666   1.014936   2.118713
    45  H    4.669432   3.293191   3.261193   2.157324   1.078754
    46  O    7.130609   5.633249   4.684942   5.154077   3.804790
    47  H    7.452543   5.950477   5.137796   5.303303   3.947384
    48  H    7.876876   6.392964   5.418498   5.928249   4.593185
    49  Mg   5.660108   4.249377   3.037646   4.249322   3.128851
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.779541   0.000000
    23  H    7.493185   1.773293   0.000000
    24  H    7.588588   1.770468   1.778730   0.000000
    25  H    7.475290   2.505396   2.540122   3.104326   0.000000
    26  H    7.577384   2.501791   3.101439   2.559707   1.757406
    27  H    5.159869   4.792609   3.693993   4.583417   2.846276
    28  H    5.679228   4.241047   3.978244   2.924582   3.841760
    29  H    3.235131   6.339188   5.479807   4.976455   5.409907
    30  H    6.982048   6.796077   5.088072   6.200221   6.950005
    31  H    8.458955   7.937203   6.317354   7.617678   8.133038
    32  H    7.252968   8.542958   6.811201   7.903849   8.496521
    33  H    7.418599   6.923720   5.294158   6.852404   6.452078
    34  H    7.678954   8.627705   6.950970   8.413433   8.074756
    35  H    4.890576   5.678904   4.011132   5.179250   4.666067
    36  H    6.001078   9.757642   8.015274   9.176975   8.835848
    37  H    3.856590   9.804130   8.167573   9.014127   8.493422
    38  H    4.404113   9.970978   8.628289   8.381168   9.740664
    39  H    4.415805   9.284650   8.178655   7.598341   9.120738
    40  H    5.511331  10.947520   9.783001   9.257561  10.834928
    41  H    4.335725  11.152780  10.076500   9.540855  10.544213
    42  H    4.319358  11.717203  10.434082  10.161776  11.072133
    43  H    2.189276   8.096139   6.724490   6.670393   7.411467
    44  H    3.194841  11.597445  10.438244  10.232895  10.390532
    45  H    2.172196  10.459404   9.301087   9.382918   8.834184
    46  O    3.362486   8.477727   7.301924   7.910631   6.455653
    47  H    3.760448   8.836043   7.809308   8.297499   6.697230
    48  H    4.141271   8.761950   7.542358   8.342454   6.694574
    49  Mg   2.051809   7.460350   6.120702   6.581830   5.893350
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.920221   0.000000
    28  H    2.755909   4.219772   0.000000
    29  H    4.912619   4.250532   2.557411   0.000000
    30  H    7.805130   5.711979   7.289023   6.999397   0.000000
    31  H    9.180726   6.954995   8.954346   8.715776   1.774128
    32  H    9.398853   6.865538   8.691480   7.977231   1.778061
    33  H    7.776092   4.983093   7.922182   7.692870   2.535765
    34  H    9.358800   6.256013   9.221247   8.590354   3.099894
    35  H    5.698377   2.539593   5.363372   4.862235   3.357290
    36  H    9.899960   6.404080   9.160521   7.819463   4.256122
    37  H    9.309665   5.747018   8.191938   6.344652   5.641654
    38  H    9.539958   8.062889   7.132799   5.255548   6.816678
    39  H    8.624437   7.798108   6.009913   4.280500   7.480815
    40  H   10.383397   9.379927   7.774971   5.986743   8.425693
    41  H   10.051025   8.893711   7.419972   5.212985   9.381562
    42  H   10.831404   9.117907   8.339043   6.024526   8.862243
    43  H    7.375136   5.504212   5.193552   3.065416   5.762437
    44  H   10.194429   8.259637   7.930119   5.398608   9.712293
    45  H    8.923604   6.464832   7.173507   4.753182   8.967294
    46  O    7.129618   3.790037   6.413251   4.817055   7.462365
    47  H    7.252379   4.247780   6.574258   5.013287   8.374754
    48  H    7.574701   3.975406   7.114531   5.668395   7.435405
    49  Mg   6.370896   3.287110   5.138791   3.325172   5.992490
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772072   0.000000
    33  H    2.499886   3.099480   0.000000
    34  H    2.501394   2.557211   1.756735   0.000000
    35  H    4.613426   4.337098   2.916374   3.994498   0.000000
    36  H    4.432942   3.270216   3.792151   2.653598   4.219253
    37  H    6.442500   5.145094   5.382442   4.868451   4.252983
    38  H    8.274887   6.823939   8.547137   8.569039   6.811929
    39  H    9.111421   7.868373   9.164422   9.495194   7.049042
    40  H    9.908975   8.504427  10.240463  10.321406   8.388221
    41  H   10.944033   9.530521  10.719039  10.862268   8.427693
    42  H   10.261642   8.694392  10.197269  10.067910   8.226904
    43  H    7.375962   6.134437   6.909982   7.231627   4.613302
    44  H   11.150379   9.709363  10.414278  10.421701   8.044616
    45  H   10.325637   9.085643   9.077607   9.198731   6.619998
    46  O    8.609297   7.834529   6.723636   7.127983   4.398338
    47  H    9.551892   8.798452   7.624812   8.080705   5.239381
    48  H    8.410277   7.710000   6.399068   6.707960   4.413502
    49  Mg   7.378418   6.485272   5.881767   6.380821   3.225638
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554263   0.000000
    38  H    7.100016   6.048731   0.000000
    39  H    8.244705   7.001908   1.783853   0.000000
    40  H    8.852101   7.670552   1.766792   1.767829   0.000000
    41  H    9.112776   7.309773   3.094569   2.538544   2.489879
    42  H    8.100907   6.410495   2.533684   3.093228   2.489628
    43  H    5.883394   4.465762   2.667090   2.754119   4.013955
    44  H    8.336483   6.028102   4.761403   4.720309   5.000223
    45  H    7.247123   4.754698   5.977258   5.955690   6.762302
    46  O    5.856636   3.924370   7.563968   7.611681   8.831519
    47  H    6.815996   4.804544   8.114650   8.015610   9.251904
    48  H    5.502327   3.783809   8.180242   8.369357   9.541200
    49  Mg   5.165693   3.390874   5.761794   5.796752   7.102371
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760432   0.000000
    43  H    3.846994   3.780563   0.000000
    44  H    2.855397   2.922282   4.219544   0.000000
    45  H    4.933089   4.956116   4.251287   2.549769   0.000000
    46  O    7.633192   7.581481   5.069981   5.883073   3.498806
    47  H    7.832449   7.928089   5.634824   5.927852   3.438592
    48  H    8.446767   8.257054   5.734989   6.641606   4.251877
    49  Mg   6.266006   6.228753   3.170104   5.183283   3.441750
                   46         47         48         49
    46  O    0.000000
    47  H    0.978443   0.000000
    48  H    0.978758   1.600652   0.000000
    49  Mg   2.025226   2.739678   2.669990   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.292170   -3.213010   -1.584166
      2          6           0        3.720999   -3.604850   -0.191817
      3          6           0        2.387760   -2.968591    0.083320
      4          6           0        2.019753   -1.862165    0.830104
      5          7           0        1.190755   -3.415119   -0.499812
      6          6           0        0.165144   -2.605123   -0.113573
      7          7           0        0.632708   -1.628259    0.695532
      8          6           0        3.121445    3.641269   -2.354270
      9          6           0        3.311292    3.631931   -0.811946
     10          6           0        2.130234    3.052862   -0.082050
     11          6           0        1.804344    1.749154    0.251767
     12          7           0        1.044989    3.816633    0.376240
     13          6           0        0.120550    2.997203    0.953191
     14          7           0        0.545011    1.713473    0.890622
     15          6           0       -4.149391   -0.197032   -3.248898
     16          6           0       -4.943733   -0.222245   -1.926391
     17          6           0       -4.060025   -0.210700   -0.707816
     18          6           0       -2.686419   -0.121523   -0.554768
     19          7           0       -4.556813   -0.285828    0.603272
     20          6           0       -3.519789   -0.248251    1.487316
     21          7           0       -2.350310   -0.148373    0.819027
     22          1           0        5.263485   -3.695673   -1.735797
     23          1           0        4.437217   -2.128368   -1.662287
     24          1           0        3.630902   -3.531343   -2.400798
     25          1           0        4.424336   -3.299936    0.591484
     26          1           0        3.635243   -4.698443   -0.122651
     27          1           0        2.652430   -1.243999    1.448664
     28          1           0        1.103506   -4.226148   -1.103610
     29          1           0       -0.862482   -2.743845   -0.412218
     30          1           0        2.977420    2.624958   -2.740878
     31          1           0        4.010095    4.064500   -2.834855
     32          1           0        2.257071    4.248136   -2.652038
     33          1           0        4.202350    3.044566   -0.560607
     34          1           0        3.504651    4.653474   -0.456913
     35          1           0        2.373513    0.855876    0.047857
     36          1           0        0.966105    4.825694    0.296547
     37          1           0       -0.809742    3.342577    1.378671
     38          1           0       -3.537629    0.709485   -3.334354
     39          1           0       -3.496979   -1.073881   -3.343655
     40          1           0       -4.841225   -0.207394   -4.096930
     41          1           0       -5.585354   -1.114994   -1.901018
     42          1           0       -5.618913    0.645089   -1.890865
     43          1           0       -1.940926   -0.024476   -1.328061
     44          1           0       -5.538004   -0.359361    0.852175
     45          1           0       -3.644334   -0.288007    2.558119
     46          8           0       -0.282214    0.059075    3.462179
     47          1           0       -0.593342   -0.602313    4.112653
     48          1           0        0.250757    0.743344    3.915704
     49         12           0       -0.399401   -0.022781    1.442004
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2040783      0.1545759      0.1184849
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.3536584857 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47586.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.55D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978    0.005927   -0.001128   -0.002655 Ang=   0.76 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400052325     A.U. after   10 cycles
            NFock= 10  Conv=0.72D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47586.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000363563   -0.000063628    0.000293113
      3        6           0.000676143   -0.000671177    0.000252799
      4        6           0.000473541    0.001087008    0.000488846
      5        7          -0.000578755   -0.000457778   -0.000277552
      6        6          -0.000128846    0.001246017   -0.000423111
      7        7          -0.000546424   -0.001942926   -0.000422486
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000024897    0.000219616    0.000235497
     10        6          -0.000040181    0.000482185   -0.001154017
     11        6           0.000788530   -0.000182439    0.001461623
     12        7          -0.000740679    0.000102020    0.000220287
     13        6           0.000601802   -0.001543534    0.001001669
     14        7          -0.000773248    0.001929910   -0.001395507
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000052127    0.000135888   -0.000161007
     17        6           0.000056761    0.000541359   -0.000168897
     18        6          -0.000337284   -0.000375040    0.000189928
     19        7           0.000295474   -0.000529694    0.000210807
     20        6          -0.000494076    0.000318302    0.000026080
     21        7           0.000988633    0.000759566   -0.000479529
     22        1           0.000094773   -0.000030111    0.000032209
     23        1           0.000124296   -0.000499918   -0.000023419
     24        1          -0.000377985    0.000084780   -0.000242312
     25        1           0.000413188    0.000089884    0.000218514
     26        1          -0.000105842    0.000446260   -0.000014424
     27        1           0.000182964   -0.000350785    0.000095053
     28        1          -0.000149857    0.000165159   -0.000166326
     29        1          -0.000373292    0.000230063    0.000194234
     30        1          -0.000050874    0.000319169   -0.000183863
     31        1           0.000110096   -0.000004761   -0.000034937
     32        1          -0.000280785   -0.000182539    0.000028485
     33        1           0.000333036    0.000146928   -0.000020696
     34        1           0.000082353   -0.000272113    0.000224719
     35        1           0.000255990    0.000375784   -0.000583215
     36        1          -0.000157732   -0.000402961    0.000129216
     37        1          -0.000435082   -0.000106929    0.000423787
     38        1          -0.000027683    0.000003530   -0.000047312
     39        1          -0.000022925   -0.000002796   -0.000021049
     40        1          -0.000025538   -0.000017738   -0.000039704
     41        1          -0.000068243   -0.000003155    0.000065012
     42        1           0.000041427   -0.000026408    0.000003783
     43        1          -0.000023754   -0.000192163   -0.000045357
     44        1          -0.000040793   -0.000025640    0.000008066
     45        1          -0.000025036   -0.000070465    0.000019207
     46        8          -0.001657153   -0.001172573   -0.000133531
     47        1           0.000257780    0.000068273    0.000939595
     48        1           0.001014863    0.000701495    0.000124944
     49       12           0.000785899   -0.000378030   -0.000651059
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001942926 RMS     0.000513020

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001513468 RMS     0.000264231
 Search for a local minimum.
 Step number  13 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13
 DE= -1.56D-04 DEPred=-1.05D-04 R= 1.49D+00
 TightC=F SS=  1.41D+00  RLast= 2.82D-01 DXNew= 3.4847D+00 8.4462D-01
 Trust test= 1.49D+00 RLast= 2.82D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00104   0.00230   0.00230   0.00231   0.00275
     Eigenvalues ---    0.00723   0.00759   0.00899   0.01053   0.01307
     Eigenvalues ---    0.01403   0.01438   0.01546   0.01581   0.01717
     Eigenvalues ---    0.01809   0.01852   0.01869   0.01911   0.01940
     Eigenvalues ---    0.01964   0.02040   0.02172   0.02223   0.02281
     Eigenvalues ---    0.02291   0.02326   0.02411   0.02743   0.03536
     Eigenvalues ---    0.03948   0.04050   0.04291   0.05251   0.05290
     Eigenvalues ---    0.05304   0.05349   0.05357   0.05366   0.05509
     Eigenvalues ---    0.05558   0.05572   0.05619   0.06605   0.07972
     Eigenvalues ---    0.08281   0.09425   0.09433   0.09464   0.09580
     Eigenvalues ---    0.12155   0.12260   0.12828   0.12875   0.12889
     Eigenvalues ---    0.13079   0.13737   0.15977   0.15991   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16008   0.16027   0.16054   0.16099
     Eigenvalues ---    0.16582   0.17677   0.19123   0.21261   0.22057
     Eigenvalues ---    0.22644   0.22756   0.22782   0.23115   0.23533
     Eigenvalues ---    0.23584   0.24141   0.24783   0.24930   0.25103
     Eigenvalues ---    0.25825   0.27409   0.27953   0.28026   0.31822
     Eigenvalues ---    0.31984   0.32212   0.33709   0.33717   0.33771
     Eigenvalues ---    0.33807   0.33882   0.33980   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34112   0.34134   0.34225   0.34239
     Eigenvalues ---    0.34320   0.34855   0.35754   0.36151   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37680   0.39332   0.39429
     Eigenvalues ---    0.40399   0.42779   0.43013   0.43224   0.45420
     Eigenvalues ---    0.45457   0.45532   0.45578   0.45601   0.47026
     Eigenvalues ---    0.49471   0.49564   0.49987   0.51619   0.53338
     Eigenvalues ---    0.54360   0.54874   0.618581000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-4.07680916D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.30208    0.86226   -1.53266   -0.09497    0.46329
 Iteration  1 RMS(Cart)=  0.04497338 RMS(Int)=  0.00093513
 Iteration  2 RMS(Cart)=  0.00140596 RMS(Int)=  0.00013438
 New curvilinear step failed, DQL= 1.61D-05 SP=-6.81D-02.
 ITry= 1 IFail=1 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04339298 RMS(Int)=  0.00086077
 Iteration  2 RMS(Cart)=  0.00129122 RMS(Int)=  0.00013252
 New curvilinear step failed, DQL= 1.36D-05 SP=-7.14D-02.
 ITry= 2 IFail=1 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04182389 RMS(Int)=  0.00078976
 Iteration  2 RMS(Cart)=  0.00118158 RMS(Int)=  0.00013076
 New curvilinear step failed, DQL= 1.13D-05 SP=-7.46D-02.
 ITry= 3 IFail=1 DXMaxC= 2.32D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04026743 RMS(Int)=  0.00072213
 Iteration  2 RMS(Cart)=  0.00107704 RMS(Int)=  0.00012910
 New curvilinear step failed, DQL= 9.40D-06 SP=-7.75D-02.
 ITry= 4 IFail=1 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03872512 RMS(Int)=  0.00065789
 Iteration  2 RMS(Cart)=  0.00097763 RMS(Int)=  0.00012753
 New curvilinear step failed, DQL= 7.72D-06 SP=-8.04D-02.
 ITry= 5 IFail=1 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03719871 RMS(Int)=  0.00059707
 Iteration  2 RMS(Cart)=  0.00088334 RMS(Int)=  0.00012605
 New curvilinear step failed, DQL= 6.28D-06 SP=-8.33D-02.
 ITry= 6 IFail=1 DXMaxC= 2.00D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03569047 RMS(Int)=  0.00053971
 Iteration  2 RMS(Cart)=  0.00079424 RMS(Int)=  0.00012466
 New curvilinear step failed, DQL= 5.05D-06 SP=-8.63D-02.
 ITry= 7 IFail=1 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03420215 RMS(Int)=  0.00048583
 Iteration  2 RMS(Cart)=  0.00071027 RMS(Int)=  0.00012335
 New curvilinear step failed, DQL= 4.02D-06 SP=-8.97D-02.
 ITry= 8 IFail=1 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03273712 RMS(Int)=  0.00043550
 Iteration  2 RMS(Cart)=  0.00063151 RMS(Int)=  0.00012212
 New curvilinear step failed, DQL= 3.13D-06 SP=-9.41D-02.
 ITry= 9 IFail=1 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03129843 RMS(Int)=  0.00038878
 Iteration  2 RMS(Cart)=  0.00055795 RMS(Int)=  0.00012097
 New curvilinear step failed, DQL= 2.41D-06 SP=-9.95D-02.
 ITry=10 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00899468 RMS(Int)=  0.01306606 XScale=  5.00234099
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00899702 RMS(Int)=  0.00980658 XScale=  2.50219138
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00900717 RMS(Int)=  0.00655382 XScale=  1.66858541
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00903472 RMS(Int)=  0.00331262 XScale=  1.25139500
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00912036 RMS(Int)=  0.00036056 XScale=  1.00015385
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00050846 RMS(Int)=  0.00013091 XScale=  0.99896267
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00010169 RMS(Int)=  0.00029909 XScale=  0.99994932
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00010171 RMS(Int)=  0.00024041 XScale=  0.99977999
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00010173 RMS(Int)=  0.00018732 XScale=  0.99966352
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00010180 RMS(Int)=  0.00014621 XScale=  0.99963546
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00010209 RMS(Int)=  0.00012946 XScale=  0.99980318
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000783 RMS(Int)=  0.00012939 XScale=  1.00001946
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000970 RMS(Int)=  0.00001232 XScale=  5.06803301
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00026   0.00001   0.00000   0.00010  -6.39513
    Y1       -5.00424  -0.00020  -0.00002   0.00000   0.00010  -5.00413
    Z1        5.81251   0.00025   0.00000   0.00000  -0.00001   5.81250
    X8       -3.86641   0.00013  -0.00001   0.00000  -0.00012  -3.86653
    Y8        7.95290   0.00011   0.00003   0.00000  -0.00002   7.95288
    Z8        5.10348   0.00013   0.00000   0.00000   0.00001   5.10349
   X15        9.87685  -0.00004   0.00000   0.00000   0.00003   9.87687
   Y15        0.52825   0.00004  -0.00001   0.00000  -0.00009   0.52817
   Z15        4.60240  -0.00018   0.00000   0.00000   0.00000   4.60240
    R1        2.93876  -0.00055  -0.00017  -0.00108  -0.00128   2.93748
    R2        2.06958  -0.00005  -0.00020   0.00003  -0.00017   2.06941
    R3        2.07319  -0.00051  -0.00056  -0.00045  -0.00101   2.07217
    R4        2.07483  -0.00045  -0.00060  -0.00041  -0.00101   2.07382
    R5        2.83966  -0.00012  -0.00016   0.00010   0.00009   2.83975
    R6        2.07114  -0.00043  -0.00053  -0.00031  -0.00083   2.07031
    R7        2.07705  -0.00045  -0.00045  -0.00043  -0.00088   2.07617
    R8        2.61664   0.00006  -0.00069   0.00052  -0.00008   2.61655
    R9        2.65387  -0.00083   0.00111  -0.00139  -0.00026   2.65361
   R10        2.67028  -0.00066  -0.00063  -0.00002  -0.00056   2.66972
   R11        2.03970  -0.00036  -0.00009  -0.00047  -0.00056   2.03914
   R12        2.57527   0.00026  -0.00044   0.00013  -0.00025   2.57501
   R13        1.91782  -0.00026  -0.00012  -0.00020  -0.00032   1.91750
   R14        2.55465  -0.00103   0.00009  -0.00095  -0.00085   2.55380
   R15        2.03920  -0.00038  -0.00028  -0.00047  -0.00075   2.03845
   R16        3.87280   0.00036  -0.00148   0.00214   0.00082   3.87361
   R17        2.93662  -0.00042   0.00007  -0.00045  -0.00034   2.93627
   R18        2.07276  -0.00037  -0.00032  -0.00035  -0.00067   2.07209
   R19        2.06991  -0.00010  -0.00018   0.00002  -0.00016   2.06975
   R20        2.07362  -0.00033  -0.00041  -0.00041  -0.00082   2.07280
   R21        2.84275   0.00007  -0.00043   0.00063   0.00013   2.84288
   R22        2.07195  -0.00036  -0.00048  -0.00016  -0.00065   2.07130
   R23        2.07611  -0.00035  -0.00034  -0.00053  -0.00087   2.07524
   R24        2.61663  -0.00005  -0.00006   0.00041   0.00045   2.61708
   R25        2.65312  -0.00104  -0.00024  -0.00147  -0.00184   2.65128
   R26        2.66935  -0.00010  -0.00182   0.00050  -0.00126   2.66809
   R27        2.03835  -0.00065  -0.00065  -0.00048  -0.00113   2.03721
   R28        2.57650   0.00030  -0.00064   0.00048  -0.00030   2.57619
   R29        1.91859  -0.00042  -0.00024  -0.00036  -0.00060   1.91798
   R30        2.55780  -0.00151   0.00012  -0.00134  -0.00119   2.55661
   R31        2.04035  -0.00061  -0.00064  -0.00055  -0.00120   2.03915
   R32        3.87763   0.00090  -0.00230   0.00481   0.00250   3.88013
   R33        2.91572   0.00007   0.00032   0.00004   0.00038   2.91610
   R34        2.07296   0.00001   0.00001   0.00002   0.00003   2.07299
   R35        2.07309   0.00001   0.00001   0.00002   0.00003   2.07312
   R36        2.06828  -0.00005  -0.00007  -0.00004  -0.00011   2.06817
   R37        2.84465  -0.00002   0.00025  -0.00047  -0.00023   2.84442
   R38        2.07812  -0.00004  -0.00018  -0.00001  -0.00018   2.07793
   R39        2.07818   0.00000   0.00001   0.00001   0.00002   2.07820
   R40        2.61723   0.00005  -0.00020  -0.00008  -0.00035   2.61689
   R41        2.65330   0.00001   0.00059  -0.00027   0.00034   2.65364
   R42        2.67314  -0.00017  -0.00061  -0.00048  -0.00113   2.67202
   R43        2.03807  -0.00006  -0.00009  -0.00007  -0.00016   2.03791
   R44        2.57611   0.00029   0.00032   0.00021   0.00056   2.57667
   R45        1.91795  -0.00004  -0.00007   0.00001  -0.00006   1.91789
   R46        2.55237  -0.00035   0.00003  -0.00002   0.00002   2.55239
   R47        2.03855   0.00000   0.00006   0.00000   0.00007   2.03862
   R48        3.87736   0.00036  -0.00103   0.00099  -0.00007   3.87728
   R49        1.84899  -0.00060   0.00009  -0.00036  -0.00028   1.84871
   R50        1.84958  -0.00023  -0.00096  -0.00047  -0.00143   1.84815
   R51        3.82712  -0.00075   0.01439  -0.00264   0.01175   3.83888
    A1        1.91629   0.00004   0.00005  -0.00003   0.00001   1.91630
    A2        1.94059  -0.00007   0.00002  -0.00043  -0.00041   1.94018
    A3        1.95160   0.00005  -0.00059   0.00034  -0.00025   1.95135
    A4        1.88452   0.00005   0.00011   0.00031   0.00042   1.88494
    A5        1.87906  -0.00007   0.00040  -0.00013   0.00027   1.87932
    A6        1.88947   0.00000   0.00005  -0.00004   0.00001   1.88948
    A7        1.96396  -0.00001   0.00154  -0.00024   0.00166   1.96562
    A8        1.91143   0.00005  -0.00047   0.00029  -0.00025   1.91118
    A9        1.91314  -0.00006   0.00030  -0.00082  -0.00064   1.91250
   A10        1.89728  -0.00012   0.00017  -0.00023  -0.00017   1.89711
   A11        1.91828   0.00011  -0.00171   0.00089  -0.00092   1.91736
   A12        1.85657   0.00004   0.00008   0.00013   0.00025   1.85682
   A13        2.30890  -0.00032   0.00147  -0.00039   0.00114   2.31005
   A14        2.14788   0.00040  -0.00121   0.00058  -0.00063   2.14724
   A15        1.82500  -0.00008   0.00000  -0.00040  -0.00047   1.82453
   A16        1.91962   0.00007   0.00008   0.00039   0.00055   1.92017
   A17        2.22802  -0.00013   0.00009  -0.00068  -0.00057   2.22745
   A18        2.13547   0.00006  -0.00030   0.00025  -0.00002   2.13545
   A19        1.91219  -0.00016  -0.00028   0.00017  -0.00006   1.91212
   A20        2.18268  -0.00001  -0.00049  -0.00027  -0.00078   2.18191
   A21        2.18819   0.00017   0.00083   0.00010   0.00090   2.18910
   A22        1.91647   0.00016  -0.00009   0.00050   0.00046   1.91693
   A23        2.16741  -0.00010   0.00086  -0.00045   0.00038   2.16779
   A24        2.19926  -0.00006  -0.00080  -0.00002  -0.00085   2.19841
   A25        1.85135   0.00001   0.00033  -0.00065  -0.00037   1.85097
   A26        2.20103   0.00006  -0.00116  -0.00022  -0.00124   2.19979
   A27        2.22673  -0.00010   0.00142   0.00116   0.00261   2.22935
   A28        1.93938  -0.00004   0.00011  -0.00036  -0.00024   1.93914
   A29        1.91629   0.00006  -0.00040   0.00066   0.00026   1.91655
   A30        1.94860   0.00004  -0.00034  -0.00024  -0.00059   1.94801
   A31        1.88588   0.00001  -0.00031   0.00010  -0.00021   1.88567
   A32        1.88952  -0.00001   0.00062  -0.00023   0.00039   1.88991
   A33        1.88212  -0.00005   0.00033   0.00009   0.00042   1.88254
   A34        1.96921   0.00039  -0.00177   0.00031  -0.00166   1.96755
   A35        1.90712  -0.00011   0.00004  -0.00013   0.00002   1.90714
   A36        1.91415  -0.00016  -0.00003  -0.00068  -0.00070   1.91345
   A37        1.89718  -0.00016   0.00108   0.00080   0.00194   1.89912
   A38        1.91698  -0.00004   0.00063  -0.00012   0.00058   1.91756
   A39        1.85564   0.00007   0.00016  -0.00020  -0.00007   1.85557
   A40        2.29720   0.00015   0.00030   0.00093   0.00139   2.29860
   A41        2.16018   0.00009  -0.00086  -0.00011  -0.00122   2.15896
   A42        1.82511  -0.00024   0.00030  -0.00087  -0.00053   1.82458
   A43        1.92052   0.00014  -0.00046   0.00088   0.00042   1.92094
   A44        2.22681   0.00016   0.00072  -0.00044   0.00034   2.22715
   A45        2.13532  -0.00028  -0.00025  -0.00034  -0.00052   2.13479
   A46        1.91270   0.00002  -0.00020   0.00045   0.00025   1.91295
   A47        2.18354  -0.00016  -0.00059  -0.00080  -0.00138   2.18216
   A48        2.18691   0.00014   0.00079   0.00032   0.00112   2.18803
   A49        1.91540   0.00024  -0.00045   0.00056   0.00028   1.91568
   A50        2.16362  -0.00016   0.00045  -0.00046  -0.00007   2.16355
   A51        2.20408  -0.00008   0.00002  -0.00014  -0.00018   2.20391
   A52        1.85098  -0.00015   0.00075  -0.00105  -0.00036   1.85062
   A53        2.15703  -0.00013   0.00127   0.00139   0.00282   2.15985
   A54        2.27281   0.00027  -0.00298  -0.00056  -0.00420   2.26861
   A55        1.94700  -0.00006  -0.00045   0.00002  -0.00043   1.94657
   A56        1.94673  -0.00002  -0.00016  -0.00006  -0.00022   1.94651
   A57        1.91617   0.00000   0.00048  -0.00035   0.00013   1.91630
   A58        1.89878   0.00002   0.00002   0.00012   0.00014   1.89892
   A59        1.87547   0.00004   0.00010   0.00028   0.00037   1.87584
   A60        1.87698   0.00002   0.00003   0.00001   0.00005   1.87703
   A61        1.97306  -0.00010  -0.00078  -0.00080  -0.00164   1.97143
   A62        1.91073  -0.00003   0.00023  -0.00014   0.00015   1.91088
   A63        1.90803   0.00004  -0.00031   0.00044   0.00010   1.90814
   A64        1.90717   0.00003   0.00078  -0.00009   0.00071   1.90788
   A65        1.90522   0.00006   0.00019   0.00033   0.00055   1.90577
   A66        1.85595   0.00000  -0.00007   0.00031   0.00024   1.85619
   A67        2.30795  -0.00009  -0.00090  -0.00078  -0.00177   2.30618
   A68        2.15051   0.00008   0.00090   0.00065   0.00165   2.15216
   A69        1.82469   0.00001  -0.00001   0.00016   0.00014   1.82483
   A70        1.91958  -0.00006   0.00002  -0.00002   0.00003   1.91960
   A71        2.22953   0.00008   0.00017  -0.00008   0.00008   2.22961
   A72        2.13390  -0.00003  -0.00021   0.00006  -0.00016   2.13373
   A73        1.91232  -0.00009  -0.00014  -0.00013  -0.00030   1.91202
   A74        2.18332   0.00006  -0.00010   0.00017   0.00006   2.18339
   A75        2.18754   0.00003   0.00025  -0.00002   0.00023   2.18778
   A76        1.91755  -0.00006  -0.00034  -0.00010  -0.00047   1.91708
   A77        2.15901   0.00005   0.00106   0.00007   0.00113   2.16014
   A78        2.20661   0.00001  -0.00070   0.00006  -0.00064   2.20597
   A79        1.85063   0.00020   0.00047   0.00013   0.00060   1.85123
   A80        2.11722  -0.00040   0.00381   0.00142   0.00503   2.12225
   A81        2.31526   0.00020  -0.00441  -0.00160  -0.00589   2.30937
   A82        1.91525   0.00074   0.00314   0.00127   0.00512   1.92037
   A83        2.23626  -0.00069  -0.01216  -0.00307  -0.01454   2.22173
   A84        2.11997   0.00000   0.00612   0.00138   0.00820   2.12817
   A85        1.91049  -0.00001   0.00378   0.00516   0.00937   1.91986
   A86        1.89685   0.00050  -0.00357  -0.00040  -0.00385   1.89300
   A87        1.94535  -0.00072  -0.00133  -0.00431  -0.00588   1.93947
   A88        1.99087  -0.00030  -0.00133  -0.00252  -0.00435   1.98652
   A89        1.77952   0.00030  -0.00236   0.00102  -0.00114   1.77838
   A90        1.93945   0.00017   0.00491   0.00102   0.00601   1.94546
    D1        3.13676  -0.00005   0.00490  -0.00213   0.00278   3.13954
    D2        1.02451   0.00008   0.00399  -0.00188   0.00208   1.02658
    D3       -1.00616   0.00004   0.00400  -0.00174   0.00228  -1.00387
    D4        1.05241  -0.00010   0.00472  -0.00222   0.00251   1.05492
    D5       -1.05985   0.00003   0.00382  -0.00198   0.00180  -1.05804
    D6       -3.09051  -0.00001   0.00382  -0.00183   0.00201  -3.08850
    D7       -1.06189  -0.00008   0.00505  -0.00210   0.00296  -1.05893
    D8        3.10904   0.00005   0.00415  -0.00186   0.00226   3.11129
    D9        1.07838   0.00001   0.00415  -0.00171   0.00246   1.08084
   D10       -1.74935  -0.00001   0.00768   0.00179   0.00938  -1.73997
   D11        1.32599  -0.00010   0.01329  -0.00300   0.01029   1.33628
   D12        0.37098  -0.00004   0.00820   0.00185   0.01002   0.38100
   D13       -2.83686  -0.00013   0.01381  -0.00295   0.01093  -2.82593
   D14        2.39646  -0.00001   0.00744   0.00237   0.00971   2.40618
   D15       -0.81138  -0.00010   0.01306  -0.00243   0.01062  -0.80075
   D16        3.07334   0.00002   0.00660  -0.00149   0.00533   3.07867
   D17       -0.08123  -0.00016   0.00697  -0.00489   0.00208  -0.07915
   D18       -0.01090   0.00008   0.00179   0.00264   0.00456  -0.00634
   D19        3.11771  -0.00010   0.00215  -0.00076   0.00131   3.11903
   D20       -3.08967   0.00023  -0.00179   0.00076  -0.00119  -3.09086
   D21        0.06810   0.00000  -0.00673   0.00051  -0.00628   0.06182
   D22        0.00131   0.00015   0.00257  -0.00292  -0.00044   0.00087
   D23       -3.12411  -0.00008  -0.00237  -0.00316  -0.00553  -3.12964
   D24        0.01653  -0.00027  -0.00546  -0.00143  -0.00703   0.00950
   D25       -3.03391  -0.00004  -0.01398  -0.00480  -0.01906  -3.05296
   D26       -3.11290  -0.00011  -0.00577   0.00176  -0.00397  -3.11688
   D27        0.11985   0.00013  -0.01429  -0.00161  -0.01601   0.10385
   D28        0.00918  -0.00033  -0.00620   0.00216  -0.00403   0.00515
   D29       -3.12362  -0.00022  -0.00160  -0.00129  -0.00279  -3.12641
   D30        3.13453  -0.00011  -0.00126   0.00240   0.00107   3.13560
   D31        0.00173   0.00001   0.00334  -0.00104   0.00231   0.00404
   D32       -0.01548   0.00037   0.00705  -0.00046   0.00666  -0.00882
   D33        3.03317   0.00014   0.01561   0.00288   0.01869   3.05186
   D34        3.11712   0.00025   0.00234   0.00307   0.00540   3.12252
   D35       -0.11742   0.00002   0.01091   0.00641   0.01743  -0.09999
   D36        0.88483  -0.00025  -0.00224  -0.00300  -0.00502   0.87981
   D37        3.06956  -0.00029  -0.00385  -0.00300  -0.00685   3.06271
   D38       -1.07042  -0.00020  -0.00113  -0.00482  -0.00576  -1.07618
   D39       -2.14615   0.00003  -0.01253  -0.00698  -0.01943  -2.16558
   D40        0.03858  -0.00002  -0.01414  -0.00698  -0.02126   0.01732
   D41        2.18178   0.00007  -0.01142  -0.00880  -0.02016   2.16161
   D42       -1.04903   0.00006  -0.00888   0.00380  -0.00510  -1.05413
   D43        1.06355   0.00003  -0.00865   0.00494  -0.00372   1.05983
   D44        3.09119  -0.00004  -0.00845   0.00424  -0.00419   3.08701
   D45       -3.13432   0.00003  -0.00831   0.00348  -0.00485  -3.13917
   D46       -1.02174   0.00000  -0.00809   0.00461  -0.00348  -1.02522
   D47        1.00590  -0.00007  -0.00788   0.00392  -0.00394   1.00196
   D48        1.06241   0.00004  -0.00824   0.00309  -0.00517   1.05724
   D49       -3.10820   0.00001  -0.00801   0.00422  -0.00380  -3.11199
   D50       -1.08055  -0.00006  -0.00781   0.00353  -0.00426  -1.08481
   D51        1.51053  -0.00009  -0.03374  -0.02134  -0.05503   1.45550
   D52       -1.58466  -0.00001  -0.02458  -0.01964  -0.04410  -1.62876
   D53       -0.60770  -0.00008  -0.03340  -0.02194  -0.05532  -0.66302
   D54        2.58030   0.00000  -0.02424  -0.02024  -0.04439   2.53591
   D55       -2.63128  -0.00005  -0.03454  -0.02209  -0.05666  -2.68794
   D56        0.55671   0.00003  -0.02538  -0.02039  -0.04573   0.51099
   D57       -3.09445  -0.00034   0.00190   0.00014   0.00220  -3.09225
   D58        0.01232   0.00021   0.00756   0.00328   0.01082   0.02313
   D59        0.00729  -0.00040  -0.00598  -0.00131  -0.00722   0.00007
   D60        3.11406   0.00014  -0.00033   0.00183   0.00140   3.11546
   D61        3.10468   0.00006  -0.00750   0.00313  -0.00449   3.10020
   D62       -0.04544   0.00006  -0.00454  -0.00098  -0.00556  -0.05101
   D63       -0.00107   0.00011  -0.00042   0.00440   0.00389   0.00282
   D64        3.13198   0.00012   0.00254   0.00030   0.00281   3.13480
   D65       -0.01085   0.00054   0.01020  -0.00220   0.00795  -0.00289
   D66        3.06354   0.00039  -0.00785  -0.00545  -0.01360   3.04994
   D67       -3.11978   0.00002   0.00494  -0.00514  -0.00014  -3.11992
   D68       -0.04539  -0.00013  -0.01312  -0.00839  -0.02170  -0.06709
   D69       -0.00579   0.00023   0.00699  -0.00604   0.00098  -0.00481
   D70       -3.13504  -0.00005   0.00043  -0.00258  -0.00213  -3.13717
   D71       -3.13882   0.00022   0.00402  -0.00192   0.00207  -3.13675
   D72        0.01511  -0.00005  -0.00254   0.00154  -0.00104   0.01407
   D73        0.01001  -0.00046  -0.01035   0.00499  -0.00536   0.00466
   D74       -3.05825  -0.00028   0.00927   0.00843   0.01765  -3.04060
   D75        3.13891  -0.00018  -0.00359   0.00142  -0.00215   3.13676
   D76        0.07065   0.00000   0.01603   0.00487   0.02085   0.09150
   D77       -0.13515   0.00027  -0.00515  -0.00374  -0.00869  -0.14384
   D78       -2.26444  -0.00016  -0.00248  -0.00532  -0.00765  -2.27209
   D79        1.92662  -0.00041  -0.00619  -0.00593  -0.01199   1.91463
   D80        2.92182   0.00006  -0.02780  -0.00782  -0.03549   2.88633
   D81        0.79253  -0.00037  -0.02513  -0.00939  -0.03445   0.75808
   D82       -1.29959  -0.00062  -0.02883  -0.01001  -0.03878  -1.33838
   D83       -1.06520  -0.00002  -0.00061  -0.00013  -0.00073  -1.06592
   D84        3.08748   0.00003  -0.00124   0.00062  -0.00063   3.08685
   D85        1.06087   0.00003  -0.00112   0.00007  -0.00106   1.05981
   D86        1.06217  -0.00004  -0.00102  -0.00001  -0.00101   1.06116
   D87       -1.06834   0.00000  -0.00165   0.00075  -0.00091  -1.06925
   D88       -3.09495   0.00000  -0.00153   0.00020  -0.00134  -3.09629
   D89        3.14094  -0.00003  -0.00076  -0.00026  -0.00101   3.13993
   D90        1.01043   0.00002  -0.00140   0.00050  -0.00091   1.00952
   D91       -1.01618   0.00001  -0.00127  -0.00005  -0.00134  -1.01752
   D92        0.05907  -0.00005  -0.00381  -0.00803  -0.01190   0.04717
   D93       -3.09358   0.00009  -0.00345  -0.00455  -0.00810  -3.10168
   D94        2.19157  -0.00013  -0.00348  -0.00881  -0.01231   2.17926
   D95       -0.96108   0.00001  -0.00312  -0.00533  -0.00850  -0.96958
   D96       -2.06858  -0.00008  -0.00302  -0.00830  -0.01132  -2.07990
   D97        1.06196   0.00006  -0.00266  -0.00482  -0.00752   1.05444
   D98        3.13709  -0.00009  -0.00255  -0.00243  -0.00509   3.13200
   D99        0.01591  -0.00004  -0.00171  -0.00048  -0.00222   0.01369
   D100       0.00505  -0.00021  -0.00286  -0.00544  -0.00838  -0.00333
   D101      -3.11613  -0.00016  -0.00203  -0.00349  -0.00551  -3.12164
   D102      -3.13751   0.00011   0.00207   0.00434   0.00651  -3.13100
   D103       0.00677  -0.00001   0.00357  -0.00034   0.00326   0.01002
   D104      -0.00437   0.00021   0.00234   0.00699   0.00941   0.00503
   D105       3.13990   0.00010   0.00384   0.00232   0.00616  -3.13713
   D106      -0.00394   0.00013   0.00237   0.00198   0.00441   0.00046
   D107      -3.13380   0.00004   0.01163   0.00563   0.01735  -3.11645
   D108       3.11856   0.00009   0.00158   0.00016   0.00172   3.12029
   D109      -0.01129   0.00000   0.01085   0.00381   0.01467   0.00338
   D110       0.00209  -0.00014  -0.00095  -0.00610  -0.00709  -0.00500
   D111       3.13768  -0.00004   0.00136  -0.00250  -0.00121   3.13648
   D112       3.14099  -0.00003  -0.00245  -0.00141  -0.00383   3.13716
   D113      -0.00660   0.00007  -0.00014   0.00219   0.00206  -0.00455
   D114       0.00109   0.00001  -0.00084   0.00253   0.00168   0.00277
   D115       3.12905   0.00011  -0.01130  -0.00168  -0.01311   3.11593
   D116      -3.13430  -0.00010  -0.00324  -0.00120  -0.00441  -3.13871
   D117      -0.00634   0.00000  -0.01371  -0.00540  -0.01920  -0.02555
   D118      -1.07415  -0.00009   0.01751   0.00559   0.02269  -1.05146
   D119       1.06263   0.00005   0.01874   0.01022   0.02896   1.09158
   D120       3.06228   0.00036   0.01817   0.01060   0.02878   3.09106
   D121       2.08278  -0.00021   0.02943   0.01033   0.03943   2.12221
   D122      -2.06363  -0.00006   0.03066   0.01496   0.04569  -2.01794
   D123      -0.06397   0.00024   0.03008   0.01535   0.04552  -0.01846
   D124      -1.06744  -0.00010   0.04998   0.03828   0.08838  -0.97907
   D125      -3.10413   0.00007   0.04737   0.03362   0.08070  -3.02344
   D126       1.05116   0.00016   0.04778   0.03549   0.08355   1.13471
   D127       1.89285   0.00043   0.04467   0.03522   0.07994   1.97278
   D128      -0.14385   0.00060   0.04206   0.03056   0.07226  -0.07159
   D129      -2.27173   0.00069   0.04247   0.03243   0.07511  -2.19662
         Item               Value     Threshold  Converged?
 Maximum Force            0.001513     0.000450     NO 
 RMS     Force            0.000267     0.000300     YES
 Maximum Displacement     0.254081     0.001800     NO 
 RMS     Displacement     0.045185     0.001200     NO 
 Predicted change in Energy=-9.578217D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384159   -2.648073    3.075844
      2          6           0       -3.139525   -3.207351    1.646275
      3          6           0       -1.900969   -2.643326    1.009050
      4          6           0       -1.705761   -1.631981    0.083713
      5          7           0       -0.605358   -3.064158    1.349866
      6          6           0        0.309749   -2.330998    0.655719
      7          7           0       -0.323638   -1.432636   -0.130467
      8          6           0       -2.046080    4.208482    2.700649
      9          6           0       -2.540032    4.101387    1.231341
     10          6           0       -1.563129    3.383614    0.340478
     11          6           0       -1.348519    2.035663    0.106126
     12          7           0       -0.580887    4.034324   -0.421218
     13          6           0        0.175869    3.109754   -1.077706
     14          7           0       -0.260887    1.864904   -0.777810
     15          6           0        5.226616    0.279494    2.435485
     16          6           0        5.705080    0.092786    0.980329
     17          6           0        4.569559   -0.010916   -0.002252
     18          6           0        3.196281    0.077981    0.152239
     19          7           0        4.756599   -0.230382   -1.376573
     20          6           0        3.545668   -0.262229   -2.002517
     21          7           0        2.557964   -0.079043   -1.099644
     22          1           0       -4.296109   -3.086500    3.494582
     23          1           0       -3.508783   -1.558765    3.058841
     24          1           0       -2.556409   -2.888900    3.754931
     25          1           0       -3.999826   -2.973051    1.009694
     26          1           0       -3.072737   -4.303258    1.686130
     27          1           0       -2.459016   -1.061101   -0.436948
     28          1           0       -0.388275   -3.807781    2.005234
     29          1           0        1.377271   -2.468008    0.727949
     30          1           0       -1.893211    3.215186    3.139178
     31          1           0       -2.791924    4.735194    3.305539
     32          1           0       -1.103007    4.764270    2.770349
     33          1           0       -3.496851    3.567143    1.209394
     34          1           0       -2.738430    5.105991    0.834619
     35          1           0       -1.884395    1.201022    0.528494
     36          1           0       -0.460537    5.040426   -0.479571
     37          1           0        1.001168    3.357582   -1.727210
     38          1           0        4.646190    1.202877    2.553082
     39          1           0        4.614970   -0.567583    2.769946
     40          1           0        6.090544    0.346921    3.103956
     41          1           0        6.328546   -0.810411    0.912254
     42          1           0        6.351131    0.936933    0.698446
     43          1           0        2.644580    0.260611    1.060671
     44          1           0        5.656180   -0.346624   -1.831843
     45          1           0        3.422982   -0.412998   -3.063650
     46          8           0       -0.060463   -0.140454   -3.227380
     47          1           0        0.038928   -0.922069   -3.807265
     48          1           0       -0.628695    0.527609   -3.660149
     49         12           0        0.518032    0.034883   -1.287954
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554447   0.000000
     3  C    2.543918   1.502731   0.000000
     4  C    3.578032   2.641792   1.384620   0.000000
     5  N    3.297555   2.555459   1.404231   2.205712   0.000000
     6  C    4.427471   3.694142   2.260457   2.208641   1.362639
     7  N    4.596141   3.773015   2.291777   1.412755   2.220950
     8  C    6.995969   7.569802   7.059026   6.408992   7.536020
     9  C    7.047692   7.345013   6.778567   5.906316   7.423076
    10  C    6.868743   6.901517   6.073313   5.024188   6.596207
    11  C    5.907660   5.750561   4.797230   3.685069   5.301637
    12  N    8.046255   7.953805   6.955523   5.798906   7.316132
    13  C    7.942188   7.636604   6.462641   5.231966   6.679866
    14  N    6.706150   6.315894   5.119265   3.880475   5.379714
    15  C    9.117355   9.097981   7.834543   7.565872   6.809588
    16  C    9.722025   9.463690   8.083262   7.661548   7.065726
    17  C    8.926977   8.506751   7.058332   6.481889   6.158756
    18  C    7.699418   7.291638   5.841369   5.192175   5.075412
    19  N    9.588597   8.963745   7.472396   6.771929   6.649386
    20  C    8.916531   8.165736   6.663709   5.814301   6.026632
    21  N    7.703470   7.056045   5.559157   4.689489   4.991755
    22  H    1.095085   2.183697   3.480082   4.523224   4.268718
    23  H    1.096546   2.202165   2.821876   3.479602   3.690079
    24  H    1.097419   2.210853   2.833685   3.972567   3.101879
    25  H    2.180283   1.095558   2.124598   2.814008   3.412687
    26  H    2.183558   1.098663   2.141693   3.401776   2.781439
    27  H    3.964099   3.067457   2.214895   1.079066   3.262053
    28  H    3.386215   2.838793   2.153272   3.187808   1.014695
    29  H    5.311897   4.668126   3.294937   3.258692   2.161710
    30  H    6.050186   6.710517   6.233753   5.732890   6.655101
    31  H    7.410542   8.121453   7.778832   7.218090   8.332804
    32  H    7.761431   8.304076   7.655808   6.963717   7.971807
    33  H    6.490397   6.797963   6.415365   5.613025   7.235649
    34  H    8.097257   8.362494   7.796389   6.857880   8.459717
    35  H    4.853229   4.717896   3.874303   2.873264   4.527952
    36  H    8.961115   8.928719   7.958071   6.810939   8.309760
    37  H    8.852588   8.463101   7.205582   5.958409   7.299867
    38  H    8.921301   8.993874   7.748716   7.381158   6.872705
    39  H    8.270918   8.268205   7.061652   6.949851   5.958300
    40  H    9.936840   9.997593   8.786040   8.591874   7.716696
    41  H   10.119031   9.794309   8.431718   8.118593   7.304102
    42  H   10.643316  10.399328   9.000661   8.478841   8.051448
    43  H    6.990499   6.769459   5.394213   4.843741   4.658307
    44  H   10.540864   9.881574   8.393809   7.714900   7.530945
    45  H    9.435366   8.547415   7.064397   6.139692   6.537224
    46  O    7.554188   6.529854   5.253491   3.986853   5.458584
    47  H    7.878694   6.713134   5.470175   4.322919   5.621357
    48  H    7.940476   6.957897   5.785752   4.454257   6.164543
    49  Mg   6.439572   5.700834   4.277920   3.099220   4.221866
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351414   0.000000
     8  C    7.245444   6.542495   0.000000
     9  C    7.058907   6.114927   1.553810   0.000000
    10  C    6.021946   4.995437   2.546381   1.504385   0.000000
    11  C    4.703151   3.624287   3.455327   2.636859   1.384900
    12  N    6.516928   5.480727   3.452995   2.563922   1.402998
    13  C    5.711782   4.666912   4.518874   3.700155   2.260610
    14  N    4.470595   3.361066   4.558393   3.772670   2.291916
    15  C    5.844469   6.349868   8.270391   8.739431   7.754047
    16  C    5.923656   6.317138   8.943095   9.171356   8.004113
    17  C    4.895067   5.097166   8.299137   8.305364   7.017845
    18  C    3.793249   3.840796   7.144073   7.089255   5.797812
    19  N    5.321398   5.367216   9.088658   8.877289   7.479852
    20  C    4.670888   4.454880   8.565902   8.156882   6.699373
    21  N    3.634153   3.327935   7.349988   6.992786   5.572015
    22  H    5.462953   5.626435   7.675267   7.737686   7.699346
    23  H    4.577393   4.509184   5.960615   6.026239   5.966756
    24  H    4.258078   4.711931   7.193384   7.431884   7.210376
    25  H    4.371494   4.145745   7.632226   7.226881   6.840507
    26  H    4.048798   4.370130   8.633249   8.433781   7.948439
    27  H    3.236142   2.189020   6.146832   5.425960   4.600272
    28  H    2.118801   3.194794   8.215376   8.233099   7.474480
    29  H    1.078700   2.168402   7.757989   7.665222   6.560302
    30  H    6.463803   5.895455   1.096500   2.200811   2.823126
    31  H    8.159227   7.479351   1.095262   2.183451   3.482570
    32  H    7.537265   6.886494   1.096880   2.207487   2.832348
    33  H    7.041649   6.071433   2.177130   1.096085   2.127906
    34  H    8.039415   7.036779   2.183332   1.098171   2.142917
    35  H    4.160002   3.131509   3.713383   3.055482   2.214107
    36  H    7.498007   6.483915   3.649641   2.851896   2.152491
    37  H    6.206153   5.220238   5.442030   4.674009   3.294181
    38  H    5.907028   6.232701   7.337705   7.860671   6.943117
    39  H    5.110237   5.792285   8.196657   8.681050   7.725488
    40  H    6.825153   7.400679   9.015485   9.596330   8.685449
    41  H    6.213205   6.762100   9.925825  10.142941   8.955183
    42  H    6.868734   7.131234   9.231739   9.452541   8.291556
    43  H    3.511675   3.618870   6.346456   6.454525   5.289295
    44  H    6.221739   6.311286  10.030817   9.815589   8.411425
    45  H    5.215807   4.866250   9.192163   8.624625   7.131875
    46  O    4.473700   3.365987   7.615606   6.634883   5.235138
    47  H    4.687926   3.729742   8.545335   7.567938   6.189448
    48  H    5.261086   4.048984   7.484488   6.352305   5.003494
    49  Mg   3.068980   2.049828   6.316847   5.677593   4.265796
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204993   0.000000
    13  C    2.208820   1.363263   0.000000
    14  N    1.411894   2.221698   1.352902   0.000000
    15  C    7.193222   7.482419   6.772217   6.553739   0.000000
    16  C    7.368329   7.550725   6.626446   6.467165   1.543136
    17  C    6.262897   6.562515   5.495425   5.239600   2.541383
    18  C    4.948722   5.499864   4.452785   4.001262   3.062039
    19  N    6.678759   6.898491   5.677052   5.470276   3.874619
    20  C    5.803426   6.163549   4.856037   4.529290   4.776496
    21  N    4.602877   5.218471   3.980362   3.439249   4.443803
    22  H    6.812230   8.935463   8.904940   7.684579  10.155486
    23  H    5.128857   7.208747   7.244497   6.081959   8.948462
    24  H    6.246927   8.323097   8.173345   6.958004   8.506182
    25  H    5.738735   7.927166   7.667736   6.370294   9.886312
    26  H    6.756572   8.953519   8.552483   7.212747   9.510121
    27  H    3.334379   5.430560   4.974859   3.675523   8.313664
    28  H    6.218884   8.211174   7.594410   6.319883   6.958300
    29  H    5.300911   6.887329   5.984579   4.870832   5.028111
    30  H    3.299601   3.881958   4.698331   4.453149   7.733396
    31  H    4.427994   4.389603   5.537389   5.596289   9.214513
    32  H    3.821473   3.315348   4.379552   4.658854   7.764630
    33  H    2.859714   3.373426   4.350736   4.161497   9.402703
    34  H    3.448111   2.716724   4.016850   4.386660   9.449858
    35  H    1.078046   3.260166   3.235401   2.186994   7.419724
    36  H    3.187500   1.014954   2.119027   3.195739   7.969174
    37  H    3.260309   2.160207   1.079071   2.173069   6.682594
    38  H    6.528221   6.647247   6.066513   5.967624   1.096978
    39  H    7.031076   7.639241   6.930573   6.502119   1.097048
    40  H    8.196249   8.398320   7.752607   7.596911   1.094428
    41  H    8.227230   8.543411   7.561949   7.309874   2.173102
    42  H    7.800171   7.674657   6.783047   6.838074   2.171189
    43  H    4.472897   5.180786   4.334144   3.794142   2.925300
    44  H    7.648322   7.751360   6.522966   6.404181   4.334356
    45  H    6.229819   6.541566   5.186280   4.897427   5.828647
    46  O    4.184117   5.057091   3.903948   3.172070   7.758712
    47  H    5.097824   6.034511   4.870815   4.127312   8.205351
    48  H    4.120340   4.773889   3.739493   3.198675   8.455944
    49  Mg   3.070927   4.237262   3.100985   2.053276   6.007878
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505201   0.000000
    18  C    2.641974   1.384797   0.000000
    19  N    2.561062   1.404245   2.206115   0.000000
    20  C    3.699522   2.261099   2.209250   1.363516   0.000000
    21  N    3.776262   2.292471   1.413971   2.221168   1.350665
    22  H   10.791345  10.014346   8.793242  10.669446   9.984392
    23  H    9.588697   8.776431   7.489002   9.473861   8.778590
    24  H    9.210921   8.554451   7.407780   9.320951   8.791073
    25  H   10.177692   9.123192   7.863077   9.481112   8.564838
    26  H    9.842430   8.926338   7.800555   9.341679   8.587160
    27  H    8.366158   7.119882   5.798882   7.323804   6.256632
    28  H    7.307108   6.559443   5.601944   7.120683   6.641455
    29  H    5.035007   4.094044   3.181556   4.566820   4.125877
    30  H    8.493765   7.876783   6.683322   8.745509   8.252930
    31  H    9.957793   9.362610   8.215323  10.176410   9.659957
    32  H    8.448491   7.916295   6.877477   8.745198   8.346025
    33  H    9.838657   8.907164   7.621669   9.446050   8.635829
    34  H    9.820709   8.960457   7.808157   9.462648   8.738251
    35  H    7.683259   6.588171   5.216901   7.055565   6.167066
    36  H    8.038986   7.144631   6.196561   7.470244   6.818152
    37  H    6.333754   5.201506   4.371112   5.205736   4.433205
    38  H    2.197067   2.830000   3.021867   4.184329   4.910313
    39  H    2.197080   2.827901   3.046609   4.162617   4.900312
    40  H    2.173237   3.477064   4.142671   4.710395   5.737903
    41  H    1.099594   2.137651   3.343344   2.836579   4.067039
    42  H    1.099738   2.136211   3.315000   2.865460   4.074778
    43  H    3.066151   2.215643   1.078414   3.262185   3.235497
    44  H    2.846715   2.154263   3.188727   1.014904   2.119083
    45  H    4.670927   3.293701   3.261042   2.158267   1.078789
    46  O    7.141478   5.644053   4.698502   5.161169   3.810421
    47  H    7.487073   5.986229   5.162039   5.351927   3.998716
    48  H    7.863829   6.379033   5.419124   5.898361   4.560361
    49  Mg   5.661619   4.250882   3.041222   4.247784   3.124973
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.782370   0.000000
    23  H    7.502533   1.773056   0.000000
    24  H    7.590718   1.770137   1.777869   0.000000
    25  H    7.471894   2.505059   2.537781   3.102719   0.000000
    26  H    7.570292   2.499528   3.099470   2.558699   1.756846
    27  H    5.154968   4.788953   3.683777   4.574077   2.849985
    28  H    5.676626   4.243769   3.988199   2.933699   3.838121
    29  H    3.231298   6.342242   5.489381   4.981326   5.408107
    30  H    6.973702   6.753627   5.040549   6.170806   6.875086
    31  H    8.438235   7.967258   6.339453   7.640957   8.133079
    32  H    7.199808   8.506174   6.771392   7.851929   8.447343
    33  H    7.435531   7.080385   5.449360   7.003191   6.562545
    34  H    7.660140   8.753209   7.068209   8.513497   8.178795
    35  H    4.901423   5.744292   4.081387   5.252520   4.704199
    36  H    5.975350   9.826110   8.084645   9.230271   8.885961
    37  H    3.824636   9.841465   8.210749   9.040396   8.519243
    38  H    4.398456   9.962424   8.624734   8.370454   9.724917
    39  H    4.409498   9.288561   8.189094   7.601801   9.115891
    40  H    5.507342  10.946394   9.786765   9.255490  10.826990
    41  H    4.335888  11.168362  10.096579   9.557372  10.552809
    42  H    4.318964  11.720500  10.441163  10.164810  11.069199
    43  H    2.188568   8.080857   6.720617   6.650470   7.389675
    44  H    3.194786  11.615756  10.458711  10.252894  10.402447
    45  H    2.171889  10.475800   9.319176   9.400864   8.845568
    46  O    3.374492   8.473763   7.308836   7.907994   6.441660
    47  H    3.793079   8.763234   7.754679   8.233530   6.612197
    48  H    4.132676   8.814867   7.602150   8.388804   6.739924
    49  Mg   2.051771   7.469380   6.135925   6.590249   5.893886
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.923734   0.000000
    28  H    2.748392   4.218586   0.000000
    29  H    4.908036   4.248938   2.558046   0.000000
    30  H    7.747879   5.603164   7.271364   6.986328   0.000000
    31  H    9.186672   6.907537   8.969434   8.712765   1.773636
    32  H    9.342132   6.786786   8.635757   7.913850   1.777672
    33  H    7.896224   5.020776   8.042768   7.772510   2.533693
    34  H    9.453612   6.303014   9.292411   8.620663   3.098472
    35  H    5.748859   2.525761   5.432057   4.913250   3.297363
    36  H    9.940738   6.420621   9.190770   7.823825   4.298768
    37  H    9.323950   5.758682   8.197811   6.332989   5.663871
    38  H    9.521079   8.034291   7.124091   5.243314   6.867071
    39  H    8.615727   7.782609   6.009669   4.273647   7.536716
    40  H   10.373048   9.360316   7.774564   5.981988   8.483427
    41  H   10.058975   8.894068   7.436029   5.224627   9.421354
    42  H   10.827946   9.104942   8.345035   6.027751   8.894762
    43  H    7.342194   5.480555   5.161611   3.026903   5.800108
    44  H   10.209069   8.265146   7.952246   5.418660   9.715496
    45  H    8.938059   6.474373   7.193317   4.773283   8.938719
    46  O    7.109522   3.793041   6.398203   4.809285   7.426463
    47  H    7.161863   4.197391   6.503459   4.974863   8.312828
    48  H    7.608765   4.032754   7.137925   5.679175   7.419765
    49  Mg   6.368537   3.284541   5.141259   3.326653   5.960530
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771924   0.000000
    33  H    2.501018   3.098417   0.000000
    34  H    2.499160   2.557037   1.756050   0.000000
    35  H    4.585407   4.281731   2.943156   4.008974   0.000000
    36  H    4.455961   3.324307   3.773907   2.630626   4.217178
    37  H    6.450885   5.160849   5.375848   4.858446   4.250343
    38  H    8.268555   6.766387   8.585125   8.527604   6.837214
    39  H    9.125151   7.818178   9.237582   9.487224   7.098860
    40  H    9.909380   8.448162  10.289672  10.283454   8.423903
    41  H   10.939128   9.474047  10.760562  10.826814   8.464368
    42  H   10.238124   8.631655  10.205971  10.000986   8.241512
    43  H    7.390325   6.103307   6.976565   7.246075   4.656093
    44  H   11.117016   9.643030  10.408876  10.359079   8.051501
    45  H   10.280832   9.017995   9.054530   9.144328   6.608843
    46  O    8.597201   7.817671   6.726069   7.155175   4.385530
    47  H    9.518945   8.769463   7.604053   8.099278   5.196680
    48  H    8.420460   7.715282   6.416973   6.753925   4.424364
    49  Mg   7.358594   6.439309   5.901940   6.389522   3.229708
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554437   0.000000
    38  H    7.071240   6.020784   0.000000
    39  H    8.232247   6.977886   1.783965   0.000000
    40  H    8.819712   7.635835   1.766997   1.767824   0.000000
    41  H    9.069791   7.260846   3.094506   2.538962   2.489903
    42  H    8.038980   6.353381   2.533224   3.093370   2.490481
    43  H    5.904298   4.479320   2.668632   2.736780   4.007135
    44  H    8.262154   5.949893   4.759055   4.723284   5.003178
    45  H    7.176282   4.676379   5.971179   5.956138   6.762598
    46  O    5.878098   3.951434   7.574357   7.616432   8.840715
    47  H    6.846485   4.854683   8.136109   8.020320   9.273477
    48  H    5.523575   3.794925   8.178303   8.369085   9.535929
    49  Mg   5.163966   3.386251   5.758425   5.797795   7.102051
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760521   0.000000
    43  H    3.839364   3.785121   0.000000
    44  H    2.863083   2.921103   4.219610   0.000000
    45  H    4.940451   4.954770   4.250845   2.551260   0.000000
    46  O    7.642307   7.594829   5.085814   5.888128   3.497925
    47  H    7.864199   7.975038   5.646677   5.982220   3.501990
    48  H    8.432103   8.239106   5.750805   6.603532   4.201980
    49  Mg   6.270368   6.227723   3.176350   5.180920   3.434010
                   46         47         48         49
    46  O    0.000000
    47  H    0.978297   0.000000
    48  H    0.978000   1.602788   0.000000
    49  Mg   2.031446   2.737193   2.680498   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.326021   -3.208581   -1.576417
      2          6           0        3.757976   -3.584377   -0.179130
      3          6           0        2.421573   -2.952336    0.090597
      4          6           0        2.048117   -1.833489    0.815777
      5          7           0        1.224998   -3.421138   -0.475351
      6          6           0        0.194979   -2.612056   -0.099543
      7          7           0        0.657649   -1.617551    0.689898
      8          6           0        3.088953    3.631736   -2.365913
      9          6           0        3.242000    3.714245   -0.821862
     10          6           0        2.076216    3.108492   -0.088934
     11          6           0        1.785395    1.799588    0.257682
     12          7           0        0.963949    3.843887    0.347484
     13          6           0        0.060244    3.004806    0.928643
     14          7           0        0.525221    1.734873    0.891100
     15          6           0       -4.145692   -0.278825   -3.241585
     16          6           0       -4.939173   -0.283310   -1.918092
     17          6           0       -4.052614   -0.254800   -0.702021
     18          6           0       -2.677686   -0.177328   -0.556303
     19          7           0       -4.544791   -0.300122    0.612366
     20          6           0       -3.503988   -0.244894    1.491488
     21          7           0       -2.336749   -0.170884    0.815935
     22          1           0        5.298309   -3.690530   -1.723357
     23          1           0        4.467654   -2.125072   -1.667860
     24          1           0        3.664553   -3.538549   -2.387533
     25          1           0        4.460464   -3.266043    0.598959
     26          1           0        3.677648   -4.676947   -0.096066
     27          1           0        2.679376   -1.196605    1.416006
     28          1           0        1.142510   -4.242957   -1.064772
     29          1           0       -0.832631   -2.763931   -0.390308
     30          1           0        3.015451    2.590048   -2.700274
     31          1           0        3.961832    4.082600   -2.850067
     32          1           0        2.197311    4.168214   -2.712771
     33          1           0        4.158115    3.193193   -0.520793
     34          1           0        3.369412    4.762161   -0.519180
     35          1           0        2.383186    0.921736    0.072735
     36          1           0        0.855775    4.848510    0.251768
     37          1           0       -0.882981    3.327389    1.341755
     38          1           0       -3.533506    0.626011   -3.340885
     39          1           0       -3.493822   -1.157424   -3.323098
     40          1           0       -4.838011   -0.301905   -4.088894
     41          1           0       -5.581879   -1.174652   -1.878782
     42          1           0       -5.612976    0.585522   -1.894720
     43          1           0       -1.934247   -0.107365   -1.334364
     44          1           0       -5.525312   -0.363694    0.866466
     45          1           0       -3.623220   -0.259642    2.563566
     46          8           0       -0.257873    0.053718    3.464524
     47          1           0       -0.500630   -0.649017    4.100368
     48          1           0        0.214665    0.774719    3.926422
     49         12           0       -0.387494   -0.021015    1.438595
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2029330      0.1551198      0.1182951
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1767.8214486339 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12308 LenP2D=   47561.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.56D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999979    0.002907   -0.000581   -0.005778 Ang=   0.74 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400218623     A.U. after   10 cycles
            NFock= 10  Conv=0.51D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12308 LenP2D=   47561.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000251788    0.000046625    0.000131531
      3        6           0.000772689   -0.000488241    0.000515876
      4        6           0.000079630    0.000634369   -0.000043471
      5        7          -0.000627992   -0.000103101   -0.000035297
      6        6           0.000202865    0.000673273   -0.000619732
      7        7          -0.000801452   -0.001228847   -0.000195455
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000067227    0.000033717    0.000329501
     10        6           0.000397281    0.000212737   -0.000345834
     11        6          -0.000199851   -0.000216743    0.000724859
     12        7          -0.000684795    0.000273091   -0.000107339
     13        6           0.000435101   -0.001108096    0.000426298
     14        7           0.000093941    0.001542455   -0.000447120
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000016921    0.000026640   -0.000065651
     17        6           0.000111248   -0.000435135   -0.000094075
     18        6          -0.000395374    0.000342075    0.000179603
     19        7           0.000191294    0.000391520    0.000122688
     20        6          -0.000282669   -0.000454707    0.000269123
     21        7           0.000682817    0.000787377   -0.000963939
     22        1           0.000040897   -0.000029844    0.000046901
     23        1           0.000065849   -0.000168570    0.000027852
     24        1          -0.000143187    0.000015083    0.000001571
     25        1           0.000161087    0.000121018    0.000050703
     26        1          -0.000102675    0.000134359   -0.000075074
     27        1           0.000018965   -0.000300217   -0.000116767
     28        1          -0.000010128    0.000040519   -0.000117736
     29        1          -0.000102397    0.000035909    0.000154118
     30        1           0.000030595    0.000118987   -0.000038363
     31        1           0.000048504    0.000000593    0.000000880
     32        1          -0.000096376   -0.000047468    0.000012047
     33        1           0.000114151    0.000004578    0.000001200
     34        1           0.000052564   -0.000099345    0.000005766
     35        1           0.000051580    0.000081083   -0.000311641
     36        1          -0.000061375   -0.000147539    0.000002730
     37        1          -0.000102493    0.000042327    0.000179191
     38        1          -0.000022979   -0.000014097   -0.000024166
     39        1           0.000000349   -0.000001342   -0.000001037
     40        1          -0.000010550   -0.000015126   -0.000012382
     41        1          -0.000016191   -0.000039054    0.000070696
     42        1           0.000006698   -0.000050120   -0.000029020
     43        1          -0.000013361   -0.000007090   -0.000045845
     44        1          -0.000017561    0.000106485   -0.000036142
     45        1           0.000017832   -0.000026511    0.000008975
     46        8          -0.000756552   -0.001602341    0.001555758
     47        1           0.000148686    0.000263491    0.000406121
     48        1           0.000651623    0.000780506   -0.000210186
     49       12           0.000242895   -0.000218744   -0.001017059
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001602341 RMS     0.000391674

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001636615 RMS     0.000214982
 Search for a local minimum.
 Step number  14 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14
 DE= -1.66D-04 DEPred=-9.58D-05 R= 1.74D+00
 TightC=F SS=  1.41D+00  RLast= 2.73D-01 DXNew= 3.4847D+00 8.1829D-01
 Trust test= 1.74D+00 RLast= 2.73D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00115   0.00230   0.00230   0.00231   0.00249
     Eigenvalues ---    0.00725   0.00754   0.00845   0.01047   0.01298
     Eigenvalues ---    0.01403   0.01444   0.01537   0.01574   0.01717
     Eigenvalues ---    0.01801   0.01854   0.01871   0.01909   0.01944
     Eigenvalues ---    0.01972   0.02008   0.02137   0.02163   0.02272
     Eigenvalues ---    0.02290   0.02336   0.02482   0.02928   0.03542
     Eigenvalues ---    0.03960   0.04048   0.04278   0.05205   0.05271
     Eigenvalues ---    0.05306   0.05349   0.05360   0.05369   0.05441
     Eigenvalues ---    0.05557   0.05566   0.05573   0.06557   0.07880
     Eigenvalues ---    0.08206   0.09419   0.09438   0.09449   0.09585
     Eigenvalues ---    0.12161   0.12267   0.12833   0.12875   0.12886
     Eigenvalues ---    0.13253   0.13843   0.15979   0.15990   0.15993
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16013   0.16022   0.16029   0.16088
     Eigenvalues ---    0.16517   0.17484   0.19088   0.21521   0.22088
     Eigenvalues ---    0.22701   0.22761   0.22839   0.23105   0.23502
     Eigenvalues ---    0.23581   0.24231   0.24821   0.24912   0.25201
     Eigenvalues ---    0.26137   0.27415   0.27606   0.28016   0.31825
     Eigenvalues ---    0.31997   0.32218   0.33709   0.33718   0.33770
     Eigenvalues ---    0.33798   0.33873   0.33941   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34110   0.34114   0.34221   0.34238
     Eigenvalues ---    0.34283   0.34496   0.35731   0.36072   0.36195
     Eigenvalues ---    0.36332   0.36356   0.36678   0.39338   0.39471
     Eigenvalues ---    0.40292   0.42783   0.42948   0.43073   0.45417
     Eigenvalues ---    0.45443   0.45527   0.45577   0.45590   0.46153
     Eigenvalues ---    0.49440   0.49511   0.49830   0.51166   0.53374
     Eigenvalues ---    0.54347   0.54574   0.554701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-3.42142953D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.35130    0.22687   -1.17321    0.18458    0.41046
 Iteration  1 RMS(Cart)=  0.03834932 RMS(Int)=  0.00057152
 Iteration  2 RMS(Cart)=  0.00087767 RMS(Int)=  0.00006713
 New curvilinear step failed, DQL= 5.42D-06 SP=-3.92D-02.
 ITry= 1 IFail=1 DXMaxC= 1.83D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03651488 RMS(Int)=  0.00051952
 Iteration  2 RMS(Cart)=  0.00079464 RMS(Int)=  0.00006713
 New curvilinear step failed, DQL= 4.43D-06 SP=-4.15D-02.
 ITry= 2 IFail=1 DXMaxC= 1.74D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03468384 RMS(Int)=  0.00047017
 Iteration  2 RMS(Cart)=  0.00071590 RMS(Int)=  0.00006718
 New curvilinear step failed, DQL= 3.58D-06 SP=-4.38D-02.
 ITry= 3 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03285702 RMS(Int)=  0.00042348
 Iteration  2 RMS(Cart)=  0.00064144 RMS(Int)=  0.00006726
 New curvilinear step failed, DQL= 2.86D-06 SP=-4.64D-02.
 ITry= 4 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03103543 RMS(Int)=  0.00037948
 Iteration  2 RMS(Cart)=  0.00057129 RMS(Int)=  0.00006737
 New curvilinear step failed, DQL= 2.26D-06 SP=-4.93D-02.
 ITry= 5 IFail=1 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02922033 RMS(Int)=  0.00033820
 Iteration  2 RMS(Cart)=  0.00050541 RMS(Int)=  0.00006750
 New curvilinear step failed, DQL= 1.76D-06 SP=-5.26D-02.
 ITry= 6 IFail=1 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02741329 RMS(Int)=  0.00029967
 Iteration  2 RMS(Cart)=  0.00044382 RMS(Int)=  0.00006764
 New curvilinear step failed, DQL= 1.34D-06 SP=-5.70D-02.
 ITry= 7 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02561631 RMS(Int)=  0.00026394
 Iteration  2 RMS(Cart)=  0.00038648 RMS(Int)=  0.00006779
 New curvilinear step failed, DQL= 1.01D-06 SP=-6.26D-02.
 ITry= 8 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02383199 RMS(Int)=  0.00023105
 Iteration  2 RMS(Cart)=  0.00033340 RMS(Int)=  0.00006793
 New curvilinear step failed, DQL= 7.46D-07 SP=-6.92D-02.
 ITry= 9 IFail=1 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02206372 RMS(Int)=  0.00020108
 Iteration  2 RMS(Cart)=  0.00028456 RMS(Int)=  0.00006807
 New curvilinear step failed, DQL= 5.38D-07 SP=-7.84D-02.
 ITry=10 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00769241 RMS(Int)=  0.00907918 XScale=  4.99836231
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00769342 RMS(Int)=  0.00680841 XScale=  2.49842842
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00769787 RMS(Int)=  0.00453966 XScale=  1.66523213
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00771001 RMS(Int)=  0.00227808 XScale=  1.24873883
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00774784 RMS(Int)=  0.00021641 XScale=  0.99893899
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00154957 RMS(Int)=  0.00182544 XScale=  1.18930298
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00155161 RMS(Int)=  0.00137307 XScale=  1.13528696
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00155446 RMS(Int)=  0.00092117 XScale=  1.08599597
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00155896 RMS(Int)=  0.00047082 XScale=  1.04086778
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00156875 RMS(Int)=  0.00007890 XScale=  0.99950816
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00006801 RMS(Int)=  0.00006459 XScale=  0.99986502
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000081 RMS(Int)=  0.00006458 XScale=  0.99989546
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001203 RMS(Int)=  0.00001589 XScale=  5.06357768
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001204 RMS(Int)=  0.00001209 XScale=  2.53187314
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001206 RMS(Int)=  0.00000840 XScale=  1.68797467
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001209 RMS(Int)=  0.00000500 XScale=  1.26602770
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001215 RMS(Int)=  0.00000314 XScale=  1.01285944
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000314 XScale=  1.01287030
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39513  -0.00020   0.00001   0.00000  -0.00009  -6.39522
    Y1       -5.00413  -0.00012   0.00006   0.00000  -0.00010  -5.00424
    Z1        5.81250   0.00025   0.00000   0.00000   0.00001   5.81251
    X8       -3.86653   0.00025  -0.00002   0.00000   0.00011  -3.86642
    Y8        7.95288  -0.00001  -0.00005   0.00000   0.00003   7.95290
    Z8        5.10349   0.00013   0.00000   0.00000  -0.00001   5.10348
   X15        9.87687  -0.00008   0.00002   0.00000  -0.00003   9.87685
   Y15        0.52817   0.00004   0.00000   0.00000   0.00008   0.52824
   Z15        4.60240  -0.00011   0.00000   0.00000   0.00000   4.60240
    R1        2.93748  -0.00021  -0.00198   0.00075  -0.00124   2.93624
    R2        2.06941   0.00000  -0.00022   0.00009  -0.00013   2.06928
    R3        2.07217  -0.00018  -0.00150   0.00069  -0.00081   2.07136
    R4        2.07382  -0.00011  -0.00130   0.00072  -0.00058   2.07324
    R5        2.83975  -0.00010   0.00017  -0.00024  -0.00004   2.83971
    R6        2.07031  -0.00013  -0.00127   0.00071  -0.00056   2.06975
    R7        2.07617  -0.00014  -0.00132   0.00064  -0.00067   2.07550
    R8        2.61655   0.00015   0.00010   0.00013   0.00025   2.61681
    R9        2.65361  -0.00058  -0.00146   0.00063  -0.00080   2.65281
   R10        2.66972  -0.00037  -0.00131   0.00008  -0.00122   2.66850
   R11        2.03914  -0.00012  -0.00098   0.00060  -0.00038   2.03876
   R12        2.57501   0.00027   0.00049  -0.00008   0.00043   2.57544
   R13        1.91750  -0.00011  -0.00053   0.00022  -0.00032   1.91718
   R14        2.55380  -0.00054  -0.00175   0.00076  -0.00100   2.55281
   R15        2.03845  -0.00010  -0.00106   0.00061  -0.00045   2.03800
   R16        3.87361   0.00026   0.00339  -0.00055   0.00287   3.87648
   R17        2.93627  -0.00023  -0.00115   0.00047  -0.00067   2.93561
   R18        2.07209  -0.00012  -0.00117   0.00065  -0.00053   2.07156
   R19        2.06975  -0.00003  -0.00009  -0.00006  -0.00015   2.06959
   R20        2.07280  -0.00011  -0.00108   0.00052  -0.00057   2.07224
   R21        2.84288   0.00014   0.00011   0.00003   0.00010   2.84297
   R22        2.07130  -0.00010  -0.00111   0.00069  -0.00042   2.07088
   R23        2.07524  -0.00010  -0.00109   0.00051  -0.00058   2.07466
   R24        2.61708   0.00000   0.00012   0.00011   0.00024   2.61732
   R25        2.65128  -0.00035  -0.00260   0.00138  -0.00126   2.65002
   R26        2.66809   0.00026  -0.00058   0.00025  -0.00033   2.66776
   R27        2.03721  -0.00021  -0.00203   0.00116  -0.00087   2.03634
   R28        2.57619   0.00038   0.00038   0.00002   0.00036   2.57656
   R29        1.91798  -0.00015  -0.00091   0.00041  -0.00051   1.91748
   R30        2.55661  -0.00081  -0.00263   0.00104  -0.00158   2.55503
   R31        2.03915  -0.00018  -0.00169   0.00083  -0.00086   2.03829
   R32        3.88013   0.00074   0.00632   0.00050   0.00679   3.88692
   R33        2.91610   0.00004   0.00038   0.00009   0.00049   2.91660
   R34        2.07299   0.00000  -0.00002   0.00000  -0.00002   2.07297
   R35        2.07312   0.00000   0.00008  -0.00005   0.00003   2.07315
   R36        2.06817  -0.00002  -0.00014   0.00003  -0.00011   2.06806
   R37        2.84442   0.00004  -0.00011   0.00012  -0.00001   2.84441
   R38        2.07793   0.00002  -0.00015   0.00010  -0.00005   2.07788
   R39        2.07820  -0.00003  -0.00002  -0.00005  -0.00008   2.07813
   R40        2.61689   0.00018  -0.00001   0.00009   0.00003   2.61692
   R41        2.65364  -0.00008   0.00013   0.00000   0.00016   2.65380
   R42        2.67202   0.00001  -0.00070   0.00019  -0.00056   2.67146
   R43        2.03791  -0.00003  -0.00017  -0.00001  -0.00018   2.03773
   R44        2.57667   0.00015   0.00065   0.00000   0.00068   2.57735
   R45        1.91789  -0.00001  -0.00006   0.00001  -0.00005   1.91784
   R46        2.55239  -0.00026  -0.00041  -0.00009  -0.00051   2.55188
   R47        2.03862  -0.00001   0.00001   0.00003   0.00003   2.03865
   R48        3.87728   0.00024   0.00194  -0.00104   0.00087   3.87815
   R49        1.84871  -0.00044  -0.00100   0.00009  -0.00090   1.84781
   R50        1.84815   0.00025  -0.00150   0.00062  -0.00089   1.84726
   R51        3.83888  -0.00164   0.00155   0.00039   0.00195   3.84082
    A1        1.91630   0.00002   0.00033  -0.00044  -0.00011   1.91619
    A2        1.94018   0.00002  -0.00043   0.00070   0.00028   1.94046
    A3        1.95135   0.00009  -0.00001   0.00046   0.00044   1.95179
    A4        1.88494   0.00001   0.00066  -0.00018   0.00049   1.88543
    A5        1.87932  -0.00009  -0.00041  -0.00041  -0.00082   1.87850
    A6        1.88948  -0.00005  -0.00012  -0.00019  -0.00031   1.88917
    A7        1.96562  -0.00018   0.00159  -0.00070   0.00096   1.96658
    A8        1.91118   0.00011  -0.00051   0.00044  -0.00008   1.91110
    A9        1.91250   0.00002  -0.00037   0.00064   0.00025   1.91275
   A10        1.89711  -0.00006  -0.00148  -0.00031  -0.00181   1.89530
   A11        1.91736   0.00013   0.00033  -0.00001   0.00030   1.91767
   A12        1.85682  -0.00002   0.00035  -0.00002   0.00034   1.85716
   A13        2.31005  -0.00049  -0.00066  -0.00112  -0.00178   2.30827
   A14        2.14724   0.00041   0.00126   0.00027   0.00153   2.14878
   A15        1.82453   0.00008  -0.00053   0.00081   0.00028   1.82481
   A16        1.92017  -0.00014   0.00089  -0.00135  -0.00048   1.91969
   A17        2.22745  -0.00002  -0.00118   0.00054  -0.00062   2.22683
   A18        2.13545   0.00015   0.00018   0.00080   0.00100   2.13645
   A19        1.91212  -0.00008  -0.00043   0.00013  -0.00029   1.91184
   A20        2.18191   0.00006  -0.00055   0.00046  -0.00011   2.18179
   A21        2.18910   0.00003   0.00106  -0.00060   0.00044   2.18954
   A22        1.91693  -0.00003   0.00083  -0.00107  -0.00026   1.91668
   A23        2.16779  -0.00008  -0.00027   0.00003  -0.00022   2.16757
   A24        2.19841   0.00011  -0.00057   0.00105   0.00050   2.19891
   A25        1.85097   0.00017  -0.00075   0.00148   0.00076   1.85174
   A26        2.19979   0.00014  -0.00015   0.00003   0.00001   2.19980
   A27        2.22935  -0.00032   0.00078  -0.00138  -0.00048   2.22887
   A28        1.93914   0.00003  -0.00021   0.00055   0.00034   1.93948
   A29        1.91655   0.00004   0.00042  -0.00023   0.00019   1.91674
   A30        1.94801   0.00000  -0.00005  -0.00029  -0.00034   1.94767
   A31        1.88567  -0.00001   0.00006  -0.00013  -0.00007   1.88561
   A32        1.88991  -0.00003   0.00009  -0.00010  -0.00001   1.88991
   A33        1.88254  -0.00003  -0.00031   0.00019  -0.00012   1.88242
   A34        1.96755   0.00048   0.00029  -0.00014   0.00005   1.96760
   A35        1.90714  -0.00012  -0.00056   0.00048  -0.00005   1.90709
   A36        1.91345  -0.00012  -0.00060   0.00027  -0.00030   1.91316
   A37        1.89912  -0.00017   0.00001   0.00048   0.00052   1.89963
   A38        1.91756  -0.00017   0.00090  -0.00127  -0.00034   1.91723
   A39        1.85557   0.00008  -0.00007   0.00021   0.00012   1.85570
   A40        2.29860  -0.00004   0.00093  -0.00084   0.00010   2.29869
   A41        2.15896   0.00008  -0.00024  -0.00026  -0.00054   2.15841
   A42        1.82458  -0.00004  -0.00086   0.00120   0.00035   1.82492
   A43        1.92094  -0.00007   0.00105  -0.00183  -0.00079   1.92015
   A44        2.22715   0.00018   0.00054   0.00107   0.00161   2.22875
   A45        2.13479  -0.00010  -0.00143   0.00080  -0.00064   2.13415
   A46        1.91295   0.00000   0.00006  -0.00011  -0.00007   1.91288
   A47        2.18216  -0.00003  -0.00133   0.00064  -0.00067   2.18149
   A48        2.18803   0.00003   0.00130  -0.00053   0.00078   2.18881
   A49        1.91568   0.00004   0.00103  -0.00125  -0.00021   1.91547
   A50        2.16355  -0.00011  -0.00050  -0.00009  -0.00062   2.16294
   A51        2.20391   0.00007  -0.00047   0.00137   0.00087   2.20478
   A52        1.85062   0.00007  -0.00123   0.00200   0.00072   1.85133
   A53        2.15985  -0.00025   0.00130  -0.00059   0.00064   2.16049
   A54        2.26861   0.00018  -0.00101  -0.00184  -0.00305   2.26556
   A55        1.94657  -0.00002  -0.00043   0.00002  -0.00041   1.94616
   A56        1.94651   0.00000  -0.00025   0.00004  -0.00021   1.94630
   A57        1.91630   0.00000   0.00002   0.00016   0.00018   1.91647
   A58        1.89892   0.00000   0.00009  -0.00008   0.00001   1.89893
   A59        1.87584   0.00002   0.00048   0.00005   0.00053   1.87637
   A60        1.87703   0.00000   0.00015  -0.00020  -0.00006   1.87698
   A61        1.97143   0.00011  -0.00096   0.00042  -0.00060   1.97083
   A62        1.91088  -0.00011  -0.00015  -0.00028  -0.00040   1.91048
   A63        1.90814   0.00002   0.00010   0.00008   0.00018   1.90832
   A64        1.90788   0.00000   0.00058   0.00002   0.00062   1.90850
   A65        1.90577  -0.00005   0.00029  -0.00014   0.00016   1.90593
   A66        1.85619   0.00002   0.00021  -0.00012   0.00008   1.85627
   A67        2.30618   0.00008  -0.00107   0.00007  -0.00108   2.30510
   A68        2.15216  -0.00006   0.00090   0.00004   0.00102   2.15318
   A69        1.82483  -0.00002   0.00015  -0.00012   0.00004   1.82487
   A70        1.91960  -0.00008  -0.00012  -0.00011  -0.00024   1.91937
   A71        2.22961   0.00008   0.00033   0.00016   0.00050   2.23011
   A72        2.13373   0.00001  -0.00014  -0.00002  -0.00017   2.13357
   A73        1.91202   0.00000  -0.00033   0.00029  -0.00005   1.91197
   A74        2.18339   0.00003   0.00017  -0.00001   0.00016   2.18354
   A75        2.18778  -0.00003   0.00017  -0.00028  -0.00011   2.18766
   A76        1.91708   0.00000  -0.00021  -0.00026  -0.00051   1.91657
   A77        2.16014  -0.00002   0.00039   0.00032   0.00073   2.16087
   A78        2.20597   0.00002  -0.00018  -0.00006  -0.00022   2.20575
   A79        1.85123   0.00010   0.00051   0.00021   0.00077   1.85200
   A80        2.12225  -0.00057  -0.00042  -0.00114  -0.00159   2.12065
   A81        2.30937   0.00047  -0.00039   0.00092   0.00072   2.31009
   A82        1.92037   0.00030   0.00537   0.00035   0.00618   1.92654
   A83        2.22173  -0.00014  -0.00795  -0.00392  -0.01143   2.21030
   A84        2.12817  -0.00010   0.00261   0.00547   0.00854   2.13670
   A85        1.91986   0.00008   0.00304   0.00378   0.00692   1.92678
   A86        1.89300   0.00064   0.00230   0.00313   0.00548   1.89848
   A87        1.93947  -0.00088  -0.00670  -0.00861  -0.01536   1.92410
   A88        1.98652  -0.00043  -0.00328  -0.00324  -0.00674   1.97978
   A89        1.77838   0.00047   0.00065   0.00233   0.00314   1.78152
   A90        1.94546   0.00004   0.00357   0.00213   0.00574   1.95120
    D1        3.13954  -0.00005  -0.00025  -0.00324  -0.00349   3.13605
    D2        1.02658   0.00007   0.00093  -0.00269  -0.00177   1.02482
    D3       -1.00387   0.00002   0.00101  -0.00327  -0.00226  -1.00614
    D4        1.05492  -0.00008  -0.00102  -0.00318  -0.00420   1.05071
    D5       -1.05804   0.00004   0.00015  -0.00262  -0.00248  -1.06052
    D6       -3.08850  -0.00001   0.00023  -0.00321  -0.00297  -3.09147
    D7       -1.05893  -0.00008  -0.00056  -0.00375  -0.00431  -1.06324
    D8        3.11129   0.00003   0.00062  -0.00319  -0.00258   3.10871
    D9        1.08084  -0.00002   0.00070  -0.00378  -0.00308   1.07776
   D10       -1.73997  -0.00008  -0.00397  -0.00800  -0.01199  -1.75196
   D11        1.33628  -0.00011  -0.00237  -0.00866  -0.01102   1.32526
   D12        0.38100  -0.00010  -0.00460  -0.00812  -0.01273   0.36827
   D13       -2.82593  -0.00013  -0.00300  -0.00878  -0.01176  -2.83769
   D14        2.40618  -0.00008  -0.00484  -0.00833  -0.01319   2.39299
   D15       -0.80075  -0.00011  -0.00324  -0.00899  -0.01222  -0.81297
   D16        3.07867  -0.00012   0.00059   0.00065   0.00127   3.07995
   D17       -0.07915  -0.00013  -0.00416  -0.00019  -0.00437  -0.08351
   D18       -0.00634  -0.00011  -0.00086   0.00122   0.00039  -0.00595
   D19        3.11903  -0.00012  -0.00561   0.00039  -0.00525   3.11377
   D20       -3.09086   0.00018   0.00269  -0.00111   0.00154  -3.08932
   D21        0.06182   0.00006  -0.00367  -0.00022  -0.00391   0.05791
   D22        0.00087   0.00014   0.00388  -0.00167   0.00220   0.00307
   D23       -3.12964   0.00002  -0.00248  -0.00079  -0.00326  -3.13289
   D24        0.00950   0.00004  -0.00245  -0.00033  -0.00280   0.00670
   D25       -3.05296   0.00015  -0.00455  -0.00195  -0.00661  -3.05957
   D26       -3.11688   0.00006   0.00204   0.00045   0.00251  -3.11437
   D27        0.10385   0.00017  -0.00006  -0.00117  -0.00130   0.10255
   D28        0.00515  -0.00012  -0.00565   0.00155  -0.00410   0.00105
   D29       -3.12641  -0.00015  -0.00636  -0.00003  -0.00640  -3.13280
   D30        3.13560   0.00000   0.00072   0.00067   0.00138   3.13698
   D31        0.00404  -0.00002   0.00001  -0.00092  -0.00092   0.00313
   D32       -0.00882   0.00005   0.00491  -0.00075   0.00417  -0.00465
   D33        3.05186  -0.00004   0.00713   0.00099   0.00810   3.05996
   D34        3.12252   0.00007   0.00564   0.00086   0.00651   3.12903
   D35       -0.09999  -0.00002   0.00786   0.00260   0.01044  -0.08955
   D36        0.87981  -0.00009  -0.00573  -0.00633  -0.01206   0.86775
   D37        3.06271  -0.00013  -0.00638  -0.00576  -0.01215   3.05056
   D38       -1.07618  -0.00022  -0.00478  -0.00654  -0.01124  -1.08742
   D39       -2.16558   0.00002  -0.00829  -0.00844  -0.01676  -2.18234
   D40        0.01732  -0.00002  -0.00893  -0.00787  -0.01684   0.00048
   D41        2.16161  -0.00011  -0.00734  -0.00866  -0.01593   2.14568
   D42       -1.05413   0.00003  -0.00299   0.00294  -0.00006  -1.05419
   D43        1.05983   0.00004  -0.00318   0.00379   0.00060   1.06043
   D44        3.08701   0.00000  -0.00392   0.00447   0.00056   3.08756
   D45       -3.13917   0.00000  -0.00320   0.00289  -0.00031  -3.13949
   D46       -1.02522   0.00001  -0.00339   0.00374   0.00035  -1.02487
   D47        1.00196  -0.00003  -0.00413   0.00442   0.00030   1.00227
   D48        1.05724   0.00001  -0.00305   0.00299  -0.00007   1.05717
   D49       -3.11199   0.00002  -0.00324   0.00384   0.00059  -3.11140
   D50       -1.08481  -0.00002  -0.00399   0.00452   0.00055  -1.08426
   D51        1.45550   0.00005  -0.01699  -0.00954  -0.02654   1.42897
   D52       -1.62876  -0.00004  -0.01150  -0.01233  -0.02380  -1.65256
   D53       -0.66302   0.00002  -0.01647  -0.01039  -0.02687  -0.68989
   D54        2.53591  -0.00008  -0.01098  -0.01318  -0.02414   2.51177
   D55       -2.68794   0.00011  -0.01689  -0.01021  -0.02713  -2.71507
   D56        0.51099   0.00001  -0.01140  -0.01300  -0.02440   0.48659
   D57       -3.09225  -0.00017   0.00182  -0.00124   0.00065  -3.09161
   D58        0.02313   0.00010   0.00979   0.00020   0.00999   0.03313
   D59        0.00007  -0.00009  -0.00290   0.00113  -0.00173  -0.00166
   D60        3.11546   0.00018   0.00508   0.00257   0.00762   3.12308
   D61        3.10020  -0.00001  -0.00657  -0.00051  -0.00712   3.09307
   D62       -0.05101   0.00006  -0.00226   0.00029  -0.00199  -0.05300
   D63        0.00282  -0.00008  -0.00238  -0.00261  -0.00502  -0.00220
   D64        3.13480  -0.00001   0.00194  -0.00181   0.00012   3.13492
   D65       -0.00289   0.00022   0.00708   0.00073   0.00777   0.00488
   D66        3.04994   0.00024  -0.00493  -0.00399  -0.00903   3.04091
   D67       -3.11992  -0.00004  -0.00041  -0.00063  -0.00101  -3.12093
   D68       -0.06709  -0.00002  -0.01242  -0.00535  -0.01781  -0.08490
   D69       -0.00481   0.00022   0.00701   0.00322   0.01024   0.00543
   D70       -3.13717   0.00003   0.00174   0.00059   0.00235  -3.13482
   D71       -3.13675   0.00015   0.00271   0.00240   0.00509  -3.13166
   D72        0.01407  -0.00004  -0.00257  -0.00022  -0.00280   0.01127
   D73        0.00466  -0.00027  -0.00851  -0.00239  -0.01088  -0.00623
   D74       -3.04060  -0.00026   0.00438   0.00263   0.00702  -3.03358
   D75        3.13676  -0.00007  -0.00308   0.00030  -0.00277   3.13399
   D76        0.09150  -0.00006   0.00981   0.00532   0.01513   0.10663
   D77       -0.14384   0.00030  -0.00709  -0.00676  -0.01380  -0.15764
   D78       -2.27209  -0.00030  -0.01003  -0.01137  -0.02133  -2.29342
   D79        1.91463  -0.00043  -0.01309  -0.01379  -0.02682   1.88781
   D80        2.88633   0.00031  -0.02210  -0.01245  -0.03456   2.85177
   D81        0.75808  -0.00029  -0.02505  -0.01707  -0.04209   0.71599
   D82       -1.33838  -0.00043  -0.02811  -0.01949  -0.04759  -1.38596
   D83       -1.06592   0.00000   0.00011   0.00157   0.00168  -1.06424
   D84        3.08685   0.00001   0.00013   0.00145   0.00159   3.08844
   D85        1.05981   0.00003  -0.00010   0.00172   0.00161   1.06142
   D86        1.06116  -0.00001  -0.00026   0.00151   0.00126   1.06242
   D87       -1.06925  -0.00001  -0.00023   0.00140   0.00116  -1.06808
   D88       -3.09629   0.00002  -0.00047   0.00166   0.00119  -3.09510
   D89        3.13993  -0.00001  -0.00022   0.00139   0.00117   3.14111
   D90        1.00952  -0.00001  -0.00020   0.00128   0.00108   1.01060
   D91       -1.01752   0.00001  -0.00043   0.00154   0.00110  -1.01641
   D92        0.04717   0.00006  -0.00508  -0.00619  -0.01130   0.03587
   D93       -3.10168   0.00001  -0.00764  -0.00753  -0.01519  -3.11686
   D94        2.17926   0.00000  -0.00550  -0.00625  -0.01178   2.16748
   D95       -0.96958  -0.00005  -0.00806  -0.00759  -0.01566  -0.98524
   D96       -2.07990  -0.00001  -0.00477  -0.00647  -0.01125  -2.09114
   D97        1.05444  -0.00005  -0.00733  -0.00781  -0.01513   1.03931
   D98        3.13200   0.00016  -0.00044   0.00180   0.00133   3.13333
   D99        0.01369  -0.00001  -0.00397   0.00046  -0.00356   0.01013
   D100      -0.00333   0.00020   0.00177   0.00295   0.00468   0.00135
   D101      -3.12164   0.00003  -0.00176   0.00162  -0.00022  -3.12185
   D102      -3.13100  -0.00021  -0.00066  -0.00286  -0.00347  -3.13448
   D103       0.01002  -0.00005   0.00162  -0.00044   0.00117   0.01119
   D104       0.00503  -0.00024  -0.00262  -0.00388  -0.00646  -0.00143
   D105      -3.13713  -0.00009  -0.00035  -0.00147  -0.00182  -3.13894
   D106       0.00046  -0.00009  -0.00030  -0.00099  -0.00126  -0.00079
   D107      -3.11645  -0.00021   0.00339  -0.00091   0.00229  -3.11416
   D108       3.12029   0.00007   0.00301   0.00026   0.00332   3.12361
   D109       0.00338  -0.00005   0.00670   0.00035   0.00687   0.01024
   D110      -0.00500   0.00020   0.00257   0.00345   0.00600   0.00099
   D111       3.13648   0.00014   0.00334   0.00311   0.00636  -3.14035
   D112       3.13716   0.00004   0.00028   0.00103   0.00134   3.13850
   D113      -0.00455  -0.00001   0.00106   0.00069   0.00171  -0.00284
   D114       0.00277  -0.00007  -0.00138  -0.00151  -0.00290  -0.00013
   D115       3.11593   0.00005  -0.00514  -0.00165  -0.00703   3.10890
   D116      -3.13871  -0.00001  -0.00218  -0.00115  -0.00327   3.14120
   D117      -0.02555   0.00010  -0.00593  -0.00129  -0.00741  -0.03296
   D118      -1.05146  -0.00024   0.00442  -0.00313   0.00122  -1.05023
   D119       1.09158   0.00005   0.00779   0.00185   0.00958   1.10117
   D120       3.09106   0.00041   0.00892   0.00416   0.01306   3.10412
   D121       2.12221  -0.00038   0.00888  -0.00300   0.00585   2.12806
   D122      -2.01794  -0.00009   0.01225   0.00198   0.01421  -2.00373
   D123      -0.01846   0.00026   0.01338   0.00429   0.01768  -0.00077
   D124      -0.97907  -0.00013   0.02104   0.02054   0.04164  -0.93742
   D125      -3.02344  -0.00009   0.02005   0.01865   0.03863  -2.98480
   D126       1.13471   0.00011   0.02178   0.02005   0.04191   1.17662
   D127       1.97278   0.00041   0.03350   0.03447   0.06800   2.04078
   D128      -0.07159   0.00044   0.03251   0.03258   0.06499  -0.00659
   D129      -2.19662   0.00065   0.03424   0.03398   0.06827  -2.12836
         Item               Value     Threshold  Converged?
 Maximum Force            0.001637     0.000450     NO 
 RMS     Force            0.000217     0.000300     YES
 Maximum Displacement     0.182966     0.001800     NO 
 RMS     Displacement     0.038553     0.001200     NO 
 Predicted change in Energy=-7.588952D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384206   -2.648128    3.075850
      2          6           0       -3.163635   -3.174779    1.630770
      3          6           0       -1.920035   -2.619855    0.995425
      4          6           0       -1.716743   -1.596937    0.084459
      5          7           0       -0.628819   -3.064729    1.320265
      6          6           0        0.292123   -2.332043    0.632923
      7          7           0       -0.333949   -1.415100   -0.136587
      8          6           0       -2.046020    4.208495    2.700645
      9          6           0       -2.500296    4.159911    1.215890
     10          6           0       -1.525185    3.429710    0.333114
     11          6           0       -1.336400    2.079686    0.087981
     12          7           0       -0.515477    4.066249   -0.402982
     13          6           0        0.236674    3.131600   -1.050832
     14          7           0       -0.238160    1.895049   -0.779619
     15          6           0        5.226603    0.279535    2.435484
     16          6           0        5.707411    0.087346    0.981538
     17          6           0        4.573060   -0.008400   -0.003192
     18          6           0        3.199806    0.080398    0.151717
     19          7           0        4.760470   -0.213282   -1.379799
     20          6           0        3.549017   -0.245218   -2.005512
     21          7           0        2.561947   -0.068559   -1.101050
     22          1           0       -4.302841   -3.076353    3.490323
     23          1           0       -3.482880   -1.556539    3.088785
     24          1           0       -2.557972   -2.926182    3.741941
     25          1           0       -4.023707   -2.905620    1.008330
     26          1           0       -3.119693   -4.272155    1.641411
     27          1           0       -2.465726   -1.010609   -0.424648
     28          1           0       -0.418225   -3.819747    1.964363
     29          1           0        1.358061   -2.481535    0.700057
     30          1           0       -1.943171    3.199051    3.115552
     31          1           0       -2.788772    4.746943    3.298821
     32          1           0       -1.085544    4.725754    2.812083
     33          1           0       -3.475427    3.663964    1.152112
     34          1           0       -2.648671    5.181515    0.842239
     35          1           0       -1.901284    1.252515    0.485325
     36          1           0       -0.372452    5.069819   -0.447441
     37          1           0        1.080702    3.368256   -1.679340
     38          1           0        4.651818    1.206846    2.549730
     39          1           0        4.608479   -0.563008    2.769541
     40          1           0        6.089173    0.342110    3.106080
     41          1           0        6.323891   -0.820826    0.916547
     42          1           0        6.360791    0.925959    0.700187
     43          1           0        2.647531    0.253647    1.061524
     44          1           0        5.660103   -0.324160   -1.836247
     45          1           0        3.425422   -0.391701   -3.067158
     46          8           0       -0.072325   -0.134813   -3.221481
     47          1           0       -0.005669   -0.936382   -3.777514
     48          1           0       -0.593432    0.554352   -3.678713
     49         12           0        0.521707    0.052194   -1.286768
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553792   0.000000
     3  C    2.544163   1.502712   0.000000
     4  C    3.582437   2.640863   1.384755   0.000000
     5  N    3.293598   2.556132   1.403806   2.205721   0.000000
     6  C    4.425291   3.694342   2.260063   2.208333   1.362866
     7  N    4.598280   3.771888   2.290972   1.412107   2.220505
     8  C    6.996056   7.543635   7.039177   6.376198   7.537487
     9  C    7.112675   7.376301   6.808122   5.919070   7.463829
    10  C    6.922331   6.927315   6.098507   5.036437   6.629908
    11  C    5.955929   5.773074   4.821801   3.696245   5.337059
    12  N    8.087937   7.973792   6.973686   5.809674   7.337116
    13  C    7.971545   7.650065   6.474395   5.240590   6.690715
    14  N    6.738153   6.330208   5.134573   3.889319   5.400142
    15  C    9.117418   9.109113   7.845678   7.566935   6.834748
    16  C    9.722472   9.474092   8.093643   7.665483   7.085064
    17  C    8.931223   8.517759   7.069456   6.487892   6.176750
    18  C    7.703546   7.299120   5.849443   5.195231   5.090747
    19  N    9.597761   8.979166   7.487484   6.783276   6.668248
    20  C    8.925457   8.177075   6.674957   5.824375   6.038605
    21  N    7.710863   7.063549   5.567089   4.695589   5.002079
    22  H    1.095014   2.182983   3.480039   4.525095   4.267050
    23  H    1.096116   2.201460   2.820511   3.485232   3.680756
    24  H    1.097111   2.210355   2.836221   3.981423   3.099248
    25  H    2.179426   1.095263   2.123032   2.808607   3.412899
    26  H    2.182898   1.098307   2.141629   3.398405   2.786658
    27  H    3.972223   3.065200   2.214511   1.078864   3.261650
    28  H    3.377149   2.839814   2.152676   3.187644   1.014527
    29  H    5.306717   4.668249   3.294281   3.258204   2.161589
    30  H    6.022264   6.657313   6.193153   5.678054   6.647219
    31  H    7.422353   8.104109   7.767241   7.192091   8.342799
    32  H    7.728360   8.254234   7.612791   6.914822   7.945171
    33  H    6.599363   6.862560   6.475351   5.648888   7.307993
    34  H    8.175166   8.409198   7.836819   6.884049   8.503461
    35  H    4.911710   4.744102   3.905867   2.883423   4.577651
    36  H    9.002830   8.948913   7.975459   6.821706   8.328348
    37  H    8.873788   8.472457   7.212230   5.965722   7.300918
    38  H    8.928343   9.006910   7.762007   7.382231   6.902396
    39  H    8.265867   8.277916   7.071040   6.948892   5.982333
    40  H    9.934151  10.007972   8.796335   8.591997   7.741261
    41  H   10.111813   9.801242   8.438307   8.120745   7.316985
    42  H   10.648137  10.411374   9.012881   8.484732   8.072468
    43  H    6.989968   6.771100   5.396669   4.840063   4.670443
    44  H   10.551258   9.899726   8.411128   7.728320   7.551479
    45  H    9.444524   8.557553   7.074119   6.150377   6.544573
    46  O    7.545971   6.507067   5.231802   3.971291   5.433374
    47  H    7.830273   6.650767   5.411084   4.275388   5.559274
    48  H    7.979248   6.978750   5.803708   4.477871   6.171610
    49  Mg   6.448281   5.701502   4.279060   3.100089   4.223215
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350886   0.000000
     8  C    7.247139   6.527319   0.000000
     9  C    7.091045   6.132129   1.553456   0.000000
    10  C    6.048990   5.011172   2.546170   1.504436   0.000000
    11  C    4.734173   3.642646   3.444039   2.637076   1.385025
    12  N    6.531726   5.490820   3.463423   2.563011   1.402330
    13  C    5.717473   4.672680   4.521501   3.699521   2.260160
    14  N    4.488294   3.373389   4.553310   3.772123   2.291242
    15  C    5.866742   6.356655   8.270313   8.732107   7.741460
    16  C    5.941407   6.324996   8.947340   9.165542   7.993891
    17  C    4.912268   5.106401   8.300912   8.300201   7.008729
    18  C    3.808681   3.847994   7.145412   7.089856   5.794509
    19  N    5.339131   5.379874   9.084627   8.864600   7.464242
    20  C    4.682257   4.465302   8.560836   8.147194   6.687435
    21  N    3.644464   3.336101   7.347070   6.991028   5.567706
    22  H    5.461907   5.627286   7.667193   7.796521   7.746754
    23  H    4.569826   4.509855   5.954061   6.095162   6.024033
    24  H    4.259347   4.719388   7.228417   7.523096   7.285884
    25  H    4.369932   4.140869   7.575342   7.230877   6.843605
    26  H    4.052354   4.368571   8.613720   8.465486   7.973256
    27  H    3.235796   2.188851   6.097758   5.424650   4.601657
    28  H    2.119102   3.194279   8.224628   8.280711   7.512720
    29  H    1.078462   2.167984   7.768309   7.698169   6.587152
    30  H    6.461655   5.869957   1.096222   2.200536   2.823097
    31  H    8.167678   7.469870   1.095181   2.183215   3.482409
    32  H    7.513934   6.853440   1.096580   2.206702   2.831660
    33  H    7.100429   6.109544   2.176620   1.095861   2.128163
    34  H    8.071284   7.059134   2.182574   1.097864   2.142487
    35  H    4.204982   3.155865   3.696811   3.057039   2.214677
    36  H    7.509754   6.492479   3.667854   2.849969   2.151283
    37  H    6.201760   5.221286   5.446711   4.672539   3.293083
    38  H    5.933366   6.240895   7.341234   7.851908   6.928916
    39  H    5.130844   5.796485   8.188672   8.674934   7.713612
    40  H    6.846415   7.406698   9.016356   9.587878   8.671855
    41  H    6.224664   6.766763   9.926353  10.137239   8.945135
    42  H    6.888238   7.141448   9.243990   9.446865   8.282036
    43  H    3.523839   3.620692   6.352714   6.463966   5.294291
    44  H    6.240481   6.325160  10.025601   9.798701   8.392021
    45  H    5.222364   4.875290   9.185098   8.612537   7.118534
    46  O    4.451636   3.350247   7.604694   6.635507   5.239443
    47  H    4.635569   3.686908   8.520525   7.558402   6.186190
    48  H    5.263618   4.061124   7.493930   6.371288   5.023007
    49  Mg   3.069610   2.051345   6.306150   5.680593   4.268653
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204856   0.000000
    13  C    2.208615   1.363455   0.000000
    14  N    1.411719   2.221006   1.352066   0.000000
    15  C    7.198911   7.440939   6.722207   6.542966   0.000000
    16  C    7.374492   7.514845   6.582323   6.459047   1.543396
    17  C    6.268183   6.531140   5.455400   5.231997   2.541095
    18  C    4.957658   5.477045   4.419967   3.997494   3.059927
    19  N    6.677118   6.863248   5.635706   5.458166   3.875117
    20  C    5.801309   6.138156   4.825550   4.519543   4.776201
    21  N    4.607153   5.201391   3.956062   3.435065   4.441693
    22  H    6.852769   8.973222   8.931291   7.711607  10.158000
    23  H    5.180186   7.253527   7.276685   6.116062   8.924856
    24  H    6.316832   8.381304   8.214465   7.005020   8.519569
    25  H    5.737763   7.931357   7.670659   6.369737   9.886870
    26  H    6.777843   8.971647   8.563233   7.224889   9.539868
    27  H    3.329878   5.438605   4.985275   3.678438   8.307632
    28  H    6.258367   8.234240   7.605361   6.341984   6.992149
    29  H    5.332869   6.899298   5.985850   4.887929   5.059726
    30  H    3.284408   3.894923   4.702662   4.447454   7.771211
    31  H    4.419631   4.397109   5.539146   5.592191   9.216796
    32  H    3.805961   3.331151   4.383115   4.650943   7.730064
    33  H    2.866662   3.367708   4.349261   4.164198   9.424793
    34  H    3.451421   2.710150   4.013862   4.386553   9.412108
    35  H    1.077584   3.259854   3.234440   2.186073   7.453628
    36  H    3.186969   1.014685   2.119388   3.194924   7.912489
    37  H    3.259789   2.159646   1.078616   2.172380   6.607607
    38  H    6.533056   6.602699   6.013503   5.955676   1.096966
    39  H    7.036773   7.599332   6.881719   6.490647   1.097064
    40  H    8.201660   8.354887   7.701488   7.585870   1.094369
    41  H    8.232833   8.508913   7.519738   7.301607   2.173017
    42  H    7.807216   7.639468   6.740603   6.831919   2.171520
    43  H    4.489311   5.165785   4.307772   3.796212   2.922335
    44  H    7.644094   7.711532   6.478636   6.389902   4.335903
    45  H    6.223953   6.519342   5.162105   4.887114   5.828711
    46  O    4.177849   5.078310   3.934037   3.179706   7.762189
    47  H    5.080311   6.055880   4.903264   4.130185   8.213188
    48  H    4.131177   4.803114   3.773201   3.213787   8.445811
    49  Mg   3.074609   4.239040   3.101556   2.056870   6.003573
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505195   0.000000
    18  C    2.641351   1.384813   0.000000
    19  N    2.561833   1.404332   2.206232   0.000000
    20  C    3.700234   2.261422   2.209437   1.363875   0.000000
    21  N    3.775636   2.292049   1.413676   2.220844   1.350395
    22  H   10.793894  10.019910   8.797788  10.679834   9.993558
    23  H    9.571014   8.766711   7.480924   9.472349   8.781742
    24  H    9.220506   8.566860   7.421674   9.335504   8.804322
    25  H   10.181022   9.128059   7.863156   9.492818   8.573630
    26  H    9.867038   8.947780   7.816647   9.364781   8.601625
    27  H    8.365587   7.122258   5.798340   7.332527   6.265947
    28  H    7.331763   6.581076   5.620229   7.142051   6.654034
    29  H    5.059173   4.116694   3.202530   4.587718   4.137813
    30  H    8.530424   7.904148   6.705261   8.763047   8.261502
    31  H    9.963271   9.365529   8.218514  10.172727   9.655319
    32  H    8.426741   7.896694   6.857193   8.725929   8.330602
    33  H    9.856257   8.921834   7.642086   9.448471   8.636846
    34  H    9.787445   8.933273   7.791206   9.430623   8.716103
    35  H    7.713370   6.614051   5.244642   7.071507   6.176832
    36  H    7.989477   7.102376   6.165576   7.424778   6.786392
    37  H    6.265069   5.138856   4.318957   5.143718   4.388185
    38  H    2.196994   2.828504   3.021206   4.179685   4.906617
    39  H    2.197173   2.827878   3.041600   4.166825   4.901488
    40  H    2.173551   3.476928   4.140676   4.711371   5.738093
    41  H    1.099567   2.138075   3.340221   2.843694   4.070586
    42  H    1.099697   2.136293   3.317773   2.860986   4.074130
    43  H    3.065439   2.215840   1.078319   3.262298   3.235468
    44  H    2.848068   2.154405   3.188845   1.014878   2.119331
    45  H    4.672141   3.294219   3.261125   2.159020   1.078807
    46  O    7.149830   5.652695   4.704426   5.172413   3.821635
    47  H    7.505723   6.005948   5.171825   5.384050   4.031562
    48  H    7.850902   6.365436   5.411606   5.876949   4.538590
    49  Mg   5.660210   4.250259   3.040107   4.248087   3.125645
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.789360   0.000000
    23  H    7.503914   1.772965   0.000000
    24  H    7.604876   1.769302   1.777073   0.000000
    25  H    7.474572   2.503468   2.537873   3.101842   0.000000
    26  H    7.581051   2.499651   3.098607   2.557224   1.756545
    27  H    5.159697   4.792628   3.698223   4.586763   2.841091
    28  H    5.687671   4.239272   3.972222   2.921773   3.840459
    29  H    3.242804   6.339180   5.476893   4.978563   5.407246
    30  H    6.982342   6.714849   4.998706   6.187797   6.784985
    31  H    8.436712   7.970761   6.345060   7.689374   8.082890
    32  H    7.183469   8.466634   6.729858   7.847599   8.374018
    33  H    7.447036   7.182181   5.568160   7.139955   6.593991
    34  H    7.647888   8.828421   7.151520   8.611112   8.204879
    35  H    4.917545   5.791078   4.143698   5.338379   4.697691
    36  H    5.953219   9.864789   8.129469   9.287812   8.891488
    37  H    3.786846   9.861083   8.234981   9.069189   8.522915
    38  H    4.395727   9.970779   8.608147   8.395497   9.723838
    39  H    4.406161   9.286983   8.158377   7.608428   9.116157
    40  H    5.505444  10.946574   9.758554   9.266023  10.826756
    41  H    4.334608  11.164190  10.071377   9.555253  10.555925
    42  H    4.320270  11.726739  10.429096  10.180157  11.073109
    43  H    2.188120   8.080572   6.705856   6.662823   7.381681
    44  H    3.194435  11.627861  10.457955  10.267593  10.417856
    45  H    2.171541  10.484939   9.326152   9.412142   8.855445
    46  O    3.382308   8.461574   7.312499   7.903127   6.417327
    47  H    3.809098   8.710145   7.721506   8.186315   6.551857
    48  H    4.121744   8.850808   7.655311   8.428501   6.760662
    49  Mg   2.052231   7.475605   6.145747   6.606290   5.888711
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.915859   0.000000
    28  H    2.758061   4.217925   0.000000
    29  H    4.913527   4.248522   2.558217   0.000000
    30  H    7.705596   5.525153   7.274217   7.000129   0.000000
    31  H    9.176090   6.864254   8.988239   8.729301   1.773301
    32  H    9.298956   6.729575   8.613335   7.897903   1.777199
    33  H    7.959142   5.035603   8.124788   7.831611   2.533584
    34  H    9.499074   6.323042   9.341133   8.648494   3.097716
    35  H    5.774342   2.503673   5.487701   4.961106   3.272438
    36  H    9.959072   6.430701   9.211041   7.831626   4.319936
    37  H    9.329876   5.772856   8.196997   6.321275   5.671281
    38  H    9.552009   8.026423   7.163423   5.279610   6.912519
    39  H    8.646103   7.774804   6.043378   4.304501   7.562865
    40  H   10.403841   9.353192   7.808381   6.012100   8.525301
    41  H   10.080594   8.893379   7.453024   5.240638   9.451949
    42  H   10.852919   9.106204   8.371077   6.052959   8.941852
    43  H    7.353912   5.472884   5.177501   3.045425   5.828292
    44  H   10.235506   8.276045   7.975578   5.440098   9.733607
    45  H    8.948020   6.486257   7.200092   4.778419   8.940983
    46  O    7.074727   3.783868   6.371135   4.788691   7.400858
    47  H    7.084439   4.159219   6.438412   4.929087   8.268620
    48  H    7.614517   4.067373   7.141970   5.674377   7.414733
    49  Mg   6.366633   3.285964   5.142495   3.326672   5.946323
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771539   0.000000
    33  H    2.500539   3.097489   0.000000
    34  H    2.498655   2.555654   1.755707   0.000000
    35  H    4.573228   4.259415   2.955946   4.015347   0.000000
    36  H    4.469601   3.354307   3.763436   2.618573   4.216537
    37  H    6.454123   5.168008   5.372418   4.853297   4.249044
    38  H    8.273803   6.735642   8.604818   8.485910   6.870735
    39  H    9.121131   7.771403   9.264605   9.454114   7.133777
    40  H    9.912498   8.413046  10.311852  10.241813   8.458404
    41  H   10.941476   9.447610  10.779400  10.795392   8.493420
    42  H   10.250235   8.622439  10.220181   9.964956   8.271317
    43  H    7.399230   6.082767   7.009215   7.237523   4.692703
    44  H   11.111638   9.623531  10.406408  10.320972   8.065368
    45  H   10.273633   9.005699   9.048335   9.123525   6.610399
    46  O    8.586324   7.813809   6.718640   7.170406   4.360067
    47  H    9.493174   8.754924   7.583114   8.109022   5.153293
    48  H    8.431092   7.731313   6.427476   6.787757   4.420081
    49  Mg   7.350345   6.420748   5.913552   6.394834   3.232951
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554319   0.000000
    38  H    7.010626   5.942188   0.000000
    39  H    8.178470   6.905983   1.783978   0.000000
    40  H    8.759642   7.559272   1.767281   1.767753   0.000000
    41  H    9.022259   7.195698   3.094280   2.538247   2.490295
    42  H    7.989066   6.285404   2.533830   3.093516   2.490577
    43  H    5.881563   4.434872   2.672173   2.725722   4.004114
    44  H    8.210694   5.884681   4.753673   4.730354   5.005458
    45  H    7.149472   4.643385   5.967313   5.957854   6.763351
    46  O    5.905384   3.997395   7.577892   7.614829   8.844747
    47  H    6.877381   4.910443   8.143687   8.018336   9.282538
    48  H    5.556923   3.836440   8.168959   8.359925   9.525527
    49  Mg   5.165322   3.385685   5.754108   5.790840   7.097736
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760520   0.000000
    43  H    3.832901   3.790892   0.000000
    44  H    2.874920   2.913290   4.219778   0.000000
    45  H    4.945217   4.954342   4.250600   2.552156   0.000000
    46  O    7.648886   7.608528   5.088483   5.900462   3.510561
    47  H    7.881046   8.003120   5.645523   6.020324   3.545937
    48  H    8.417653   8.226425   5.750140   6.578234   4.173751
    49  Mg   6.267543   6.229475   3.173987   5.181378   3.434878
                   46         47         48         49
    46  O    0.000000
    47  H    0.977819   0.000000
    48  H    0.977528   1.605464   0.000000
    49  Mg   2.032476   2.731158   2.686465   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.354979   -3.183498   -1.599445
      2          6           0        3.811594   -3.537401   -0.187442
      3          6           0        2.466085   -2.926420    0.085414
      4          6           0        2.080355   -1.805109    0.800550
      5          7           0        1.272942   -3.422767   -0.462966
      6          6           0        0.233015   -2.625105   -0.089211
      7          7           0        0.685748   -1.615505    0.685794
      8          6           0        3.065466    3.651954   -2.346816
      9          6           0        3.178077    3.785799   -0.803239
     10          6           0        2.020955    3.153601   -0.078861
     11          6           0        1.763104    1.840029    0.276576
     12          7           0        0.882284    3.860493    0.333767
     13          6           0       -0.008250    3.000169    0.904556
     14          7           0        0.497139    1.746153    0.894210
     15          6           0       -4.140209   -0.307798   -3.239395
     16          6           0       -4.934477   -0.331819   -1.916280
     17          6           0       -4.048511   -0.295757   -0.699984
     18          6           0       -2.674003   -0.208925   -0.555440
     19          7           0       -4.539747   -0.337921    0.614952
     20          6           0       -3.498001   -0.280210    1.493354
     21          7           0       -2.332353   -0.200017    0.816301
     22          1           0        5.336455   -3.646483   -1.745748
     23          1           0        4.469723   -2.100038   -1.719525
     24          1           0        3.693314   -3.548986   -2.394600
     25          1           0        4.515813   -3.185510    0.574037
     26          1           0        3.755362   -4.628728   -0.077337
     27          1           0        2.705978   -1.153169    1.390056
     28          1           0        1.199762   -4.251533   -1.043531
     29          1           0       -0.793460   -2.794761   -0.373192
     30          1           0        3.042803    2.599158   -2.651466
     31          1           0        3.930122    4.124700   -2.824625
     32          1           0        2.161217    4.140320   -2.729335
     33          1           0        4.107499    3.313110   -0.466118
     34          1           0        3.254457    4.846331   -0.529848
     35          1           0        2.390163    0.978592    0.115604
     36          1           0        0.747380    4.860379    0.225991
     37          1           0       -0.967250    3.299319    1.297290
     38          1           0       -3.541153    0.606443   -3.332294
     39          1           0       -3.475513   -1.176314   -3.325471
     40          1           0       -4.831411   -0.336085   -4.087382
     41          1           0       -5.562976   -1.233429   -1.882580
     42          1           0       -5.621902    0.526094   -1.888577
     43          1           0       -1.931119   -0.138161   -1.333828
     44          1           0       -5.519754   -0.404953    0.870042
     45          1           0       -3.615270   -0.297951    2.565621
     46          8           0       -0.235726    0.018933    3.461339
     47          1           0       -0.435648   -0.711650    4.079731
     48          1           0        0.180722    0.763974    3.937832
     49         12           0       -0.382722   -0.032687    1.434843
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2023710      0.1553399      0.1180735
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1767.2791713186 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12304 LenP2D=   47544.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.56D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999980   -0.000783   -0.000152   -0.006240 Ang=  -0.72 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400356271     A.U. after   10 cycles
            NFock= 10  Conv=0.52D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12304 LenP2D=   47544.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000074788    0.000082621   -0.000060805
      3        6           0.000488956   -0.000362597    0.000351367
      4        6          -0.000112433    0.000043367   -0.000160999
      5        7          -0.000492642    0.000315492    0.000300632
      6        6           0.000125981    0.000122820   -0.000432027
      7        7          -0.000314569   -0.000322376   -0.000460860
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000035357   -0.000099343    0.000193758
     10        6           0.000079332    0.000049884   -0.000083764
     11        6          -0.000508695    0.000091968   -0.000234653
     12        7           0.000072546    0.000139375    0.000513781
     13        6          -0.000575168   -0.000367288   -0.000702515
     14        7           0.001273984    0.000253627    0.000719362
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000022409    0.000074424    0.000023303
     17        6           0.000131152    0.000297276   -0.000173171
     18        6          -0.000284550   -0.000093164    0.000204520
     19        7          -0.000029584   -0.000374593    0.000171089
     20        6           0.000117310   -0.000044579    0.000271270
     21        7           0.000066789    0.000670253   -0.000925359
     22        1          -0.000025248   -0.000015141    0.000046016
     23        1           0.000001602    0.000088801    0.000026584
     24        1           0.000054824   -0.000036007    0.000121631
     25        1          -0.000053337    0.000094229   -0.000035997
     26        1          -0.000091043   -0.000096750   -0.000061797
     27        1          -0.000028851   -0.000133148   -0.000145259
     28        1           0.000064557   -0.000054733   -0.000038282
     29        1           0.000074231   -0.000098320    0.000019992
     30        1           0.000033806   -0.000067147    0.000053531
     31        1          -0.000020032    0.000007580    0.000019643
     32        1           0.000070257    0.000031402    0.000023494
     33        1          -0.000057256   -0.000052352    0.000015507
     34        1          -0.000006705    0.000059373   -0.000077786
     35        1          -0.000040783   -0.000052312    0.000033638
     36        1           0.000074024    0.000054896    0.000021763
     37        1           0.000109203    0.000053170   -0.000057666
     38        1          -0.000009334   -0.000010816    0.000013226
     39        1           0.000009508    0.000004480    0.000012393
     40        1           0.000013121   -0.000010679   -0.000001992
     41        1          -0.000017110   -0.000056878    0.000002275
     42        1           0.000018479   -0.000035529   -0.000012772
     43        1          -0.000002351    0.000054143    0.000019040
     44        1           0.000007456    0.000022106   -0.000026841
     45        1           0.000056576    0.000099173   -0.000004574
     46        8           0.000337699   -0.001276270    0.002468268
     47        1          -0.000283642    0.000199873   -0.000176713
     48        1           0.000294743    0.000523628   -0.000456924
     49       12          -0.000465287    0.000160653   -0.001019521
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002468268 RMS     0.000343596

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001797468 RMS     0.000182023
 Search for a local minimum.
 Step number  15 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15
 DE= -1.38D-04 DEPred=-7.59D-05 R= 1.81D+00
 TightC=F SS=  1.41D+00  RLast= 1.90D-01 DXNew= 3.4847D+00 5.6879D-01
 Trust test= 1.81D+00 RLast= 1.90D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00132   0.00225   0.00230   0.00231   0.00237
     Eigenvalues ---    0.00620   0.00729   0.00839   0.01042   0.01266
     Eigenvalues ---    0.01402   0.01442   0.01512   0.01572   0.01726
     Eigenvalues ---    0.01801   0.01835   0.01863   0.01879   0.01910
     Eigenvalues ---    0.01955   0.01975   0.02101   0.02160   0.02267
     Eigenvalues ---    0.02296   0.02312   0.02479   0.03026   0.03541
     Eigenvalues ---    0.03966   0.04035   0.04274   0.05242   0.05301
     Eigenvalues ---    0.05311   0.05353   0.05361   0.05369   0.05545
     Eigenvalues ---    0.05554   0.05569   0.05607   0.06500   0.07620
     Eigenvalues ---    0.08239   0.09420   0.09437   0.09448   0.09641
     Eigenvalues ---    0.12025   0.12184   0.12329   0.12864   0.12892
     Eigenvalues ---    0.12918   0.13644   0.15958   0.15982   0.15995
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16025   0.16029   0.16087
     Eigenvalues ---    0.16669   0.17246   0.18617   0.20588   0.22141
     Eigenvalues ---    0.22445   0.22757   0.22796   0.23105   0.23461
     Eigenvalues ---    0.23610   0.24154   0.24715   0.24848   0.24959
     Eigenvalues ---    0.25818   0.27409   0.27693   0.28025   0.31822
     Eigenvalues ---    0.31958   0.32213   0.33709   0.33718   0.33770
     Eigenvalues ---    0.33803   0.33883   0.33977   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34111   0.34134   0.34225   0.34238
     Eigenvalues ---    0.34317   0.34732   0.35735   0.36100   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37016   0.39299   0.39632
     Eigenvalues ---    0.40418   0.42783   0.42963   0.43037   0.45297
     Eigenvalues ---    0.45421   0.45503   0.45547   0.45578   0.46629
     Eigenvalues ---    0.49418   0.49514   0.49759   0.51985   0.53402
     Eigenvalues ---    0.54228   0.54367   0.551611000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-2.74213244D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.35099    0.00515   -0.65846   -0.03688    0.33920
 Iteration  1 RMS(Cart)=  0.02935969 RMS(Int)=  0.00031401
 Iteration  2 RMS(Cart)=  0.00046327 RMS(Int)=  0.00004774
 New curvilinear step failed, DQL= 4.09D-06 SP=-1.76D-02.
 ITry= 1 IFail=1 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02887563 RMS(Int)=  0.00029471
 Iteration  2 RMS(Cart)=  0.00043977 RMS(Int)=  0.00004751
 New curvilinear step failed, DQL= 4.07D-06 SP=-1.81D-02.
 ITry= 2 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02841349 RMS(Int)=  0.00027711
 Iteration  2 RMS(Cart)=  0.00041803 RMS(Int)=  0.00004730
 New curvilinear step failed, DQL= 4.11D-06 SP=-1.73D-02.
 ITry= 3 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02797444 RMS(Int)=  0.00026116
 Iteration  2 RMS(Cart)=  0.00039801 RMS(Int)=  0.00004711
 New curvilinear step failed, DQL= 4.19D-06 SP=-1.63D-02.
 ITry= 4 IFail=1 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02755972 RMS(Int)=  0.00024679
 Iteration  2 RMS(Cart)=  0.00037968 RMS(Int)=  0.00004694
 New curvilinear step failed, DQL= 4.30D-06 SP=-1.51D-02.
 ITry= 5 IFail=1 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02717053 RMS(Int)=  0.00023392
 Iteration  2 RMS(Cart)=  0.00036302 RMS(Int)=  0.00004679
 New curvilinear step failed, DQL= 4.40D-06 SP=-1.40D-02.
 ITry= 6 IFail=1 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02680808 RMS(Int)=  0.00022244
 Iteration  2 RMS(Cart)=  0.00034786 RMS(Int)=  0.00004665
 New curvilinear step failed, DQL= 4.54D-06 SP=-1.26D-02.
 ITry= 7 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02647358 RMS(Int)=  0.00021225
 Iteration  2 RMS(Cart)=  0.00033436 RMS(Int)=  0.00004653
 New curvilinear step failed, DQL= 4.63D-06 SP=-1.16D-02.
 ITry= 8 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02616808 RMS(Int)=  0.00020323
 Iteration  2 RMS(Cart)=  0.00032238 RMS(Int)=  0.00004641
 New curvilinear step failed, DQL= 4.73D-06 SP=-1.07D-02.
 ITry= 9 IFail=1 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02589251 RMS(Int)=  0.00019525
 Iteration  2 RMS(Cart)=  0.00031197 RMS(Int)=  0.00004632
 New curvilinear step failed, DQL= 4.81D-06 SP=-9.78D-03.
 ITry=10 IFail=1 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00588657 RMS(Int)=  0.00680765 XScale=  4.99813550
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00588667 RMS(Int)=  0.00510437 XScale=  2.49824615
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00588721 RMS(Int)=  0.00340160 XScale=  1.66509719
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00588894 RMS(Int)=  0.00170193 XScale=  1.24867571
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00589523 RMS(Int)=  0.00012189 XScale=  0.99905139
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00016500 RMS(Int)=  0.00004643 XScale=  0.99958411
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000137 RMS(Int)=  0.00004636 XScale=  0.99966979
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000273 RMS(Int)=  0.00000379 XScale=  5.06138101
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00014   0.00000   0.00000  -0.00003  -6.39525
    Y1       -5.00424   0.00000   0.00000   0.00000  -0.00005  -5.00428
    Z1        5.81251   0.00013   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00020   0.00000   0.00000   0.00002  -3.86640
    Y8        7.95290  -0.00014   0.00000   0.00000   0.00004   7.95294
    Z8        5.10348   0.00013   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00004   0.00000   0.00000   0.00001   9.87686
   Y15        0.52824   0.00008   0.00000   0.00000   0.00001   0.52825
   Z15        4.60240   0.00004   0.00000   0.00000   0.00000   4.60240
    R1        2.93624   0.00005  -0.00139   0.00016  -0.00122   2.93502
    R2        2.06928   0.00004  -0.00011   0.00007  -0.00003   2.06924
    R3        2.07136   0.00009  -0.00087   0.00010  -0.00077   2.07059
    R4        2.07324   0.00012  -0.00069   0.00013  -0.00056   2.07268
    R5        2.83971  -0.00004  -0.00002   0.00000  -0.00007   2.83964
    R6        2.06975   0.00009  -0.00067   0.00002  -0.00064   2.06911
    R7        2.07550   0.00009  -0.00078   0.00012  -0.00066   2.07484
    R8        2.61681   0.00015   0.00036   0.00000   0.00032   2.61713
    R9        2.65281  -0.00034  -0.00130  -0.00052  -0.00179   2.65101
   R10        2.66850  -0.00001  -0.00105  -0.00001  -0.00111   2.66738
   R11        2.03876   0.00002  -0.00058  -0.00004  -0.00062   2.03814
   R12        2.57544   0.00022   0.00050   0.00035   0.00085   2.57629
   R13        1.91718   0.00003  -0.00036   0.00005  -0.00031   1.91687
   R14        2.55281  -0.00009  -0.00126  -0.00008  -0.00136   2.55144
   R15        2.03800   0.00009  -0.00057   0.00009  -0.00049   2.03751
   R16        3.87648   0.00000   0.00326  -0.00070   0.00250   3.87898
   R17        2.93561  -0.00006  -0.00087  -0.00012  -0.00100   2.93461
   R18        2.07156   0.00009  -0.00064   0.00015  -0.00049   2.07107
   R19        2.06959   0.00003  -0.00016   0.00006  -0.00011   2.06949
   R20        2.07224   0.00008  -0.00054  -0.00002  -0.00056   2.07168
   R21        2.84297   0.00021   0.00001   0.00037   0.00038   2.84335
   R22        2.07088   0.00007  -0.00056   0.00001  -0.00054   2.07033
   R23        2.07466   0.00008  -0.00061   0.00010  -0.00051   2.07415
   R24        2.61732   0.00004   0.00010  -0.00011  -0.00007   2.61725
   R25        2.65002   0.00004  -0.00147  -0.00016  -0.00159   2.64843
   R26        2.66776   0.00037   0.00016   0.00005   0.00018   2.66794
   R27        2.03634   0.00007  -0.00106   0.00000  -0.00105   2.03529
   R28        2.57656   0.00038   0.00039   0.00049   0.00092   2.57748
   R29        1.91748   0.00006  -0.00057   0.00007  -0.00050   1.91698
   R30        2.55503  -0.00017  -0.00193  -0.00028  -0.00222   2.55281
   R31        2.03829   0.00013  -0.00094   0.00009  -0.00085   2.03744
   R32        3.88692   0.00020   0.00649  -0.00057   0.00589   3.89281
   R33        2.91660  -0.00004   0.00033  -0.00009   0.00024   2.91684
   R34        2.07297   0.00000   0.00001  -0.00003  -0.00002   2.07295
   R35        2.07315  -0.00001   0.00003  -0.00001   0.00002   2.07317
   R36        2.06806   0.00001  -0.00010   0.00003  -0.00007   2.06798
   R37        2.84441   0.00002  -0.00013   0.00012  -0.00002   2.84439
   R38        2.07788   0.00004  -0.00005   0.00011   0.00006   2.07794
   R39        2.07813  -0.00001  -0.00003  -0.00006  -0.00010   2.07803
   R40        2.61692   0.00018  -0.00003   0.00034   0.00030   2.61722
   R41        2.65380  -0.00015   0.00001  -0.00024  -0.00020   2.65360
   R42        2.67146   0.00016  -0.00026   0.00011  -0.00018   2.67128
   R43        2.03773   0.00003  -0.00013   0.00005  -0.00008   2.03765
   R44        2.57735  -0.00006   0.00054  -0.00008   0.00047   2.57782
   R45        1.91784   0.00002  -0.00003   0.00002  -0.00001   1.91783
   R46        2.55188  -0.00004  -0.00053   0.00002  -0.00052   2.55136
   R47        2.03865  -0.00002   0.00000  -0.00003  -0.00003   2.03862
   R48        3.87815   0.00003   0.00143  -0.00023   0.00118   3.87933
   R49        1.84781  -0.00008  -0.00093   0.00000  -0.00092   1.84689
   R50        1.84726   0.00043  -0.00077   0.00037  -0.00040   1.84686
   R51        3.84082  -0.00180  -0.00275  -0.00668  -0.00943   3.83139
    A1        1.91619   0.00002   0.00002   0.00020   0.00022   1.91641
    A2        1.94046   0.00002   0.00008   0.00008   0.00016   1.94062
    A3        1.95179   0.00006   0.00047   0.00002   0.00049   1.95228
    A4        1.88543  -0.00002   0.00046  -0.00003   0.00044   1.88586
    A5        1.87850  -0.00005  -0.00085  -0.00017  -0.00102   1.87749
    A6        1.88917  -0.00003  -0.00021  -0.00012  -0.00033   1.88885
    A7        1.96658  -0.00030   0.00042  -0.00047  -0.00018   1.96640
    A8        1.91110   0.00012   0.00001  -0.00006  -0.00002   1.91107
    A9        1.91275   0.00005   0.00001   0.00024   0.00030   1.91305
   A10        1.89530   0.00004  -0.00165  -0.00023  -0.00184   1.89345
   A11        1.91767   0.00015   0.00084   0.00059   0.00146   1.91913
   A12        1.85716  -0.00005   0.00035  -0.00005   0.00028   1.85744
   A13        2.30827  -0.00030  -0.00171  -0.00085  -0.00260   2.30568
   A14        2.14878   0.00023   0.00152   0.00089   0.00244   2.15121
   A15        1.82481   0.00006   0.00006  -0.00002   0.00007   1.82488
   A16        1.91969  -0.00006  -0.00005   0.00020   0.00010   1.91979
   A17        2.22683   0.00001  -0.00082  -0.00003  -0.00084   2.22599
   A18        2.13645   0.00005   0.00076  -0.00014   0.00063   2.13708
   A19        1.91184   0.00000  -0.00029  -0.00002  -0.00032   1.91151
   A20        2.18179   0.00006  -0.00007   0.00025   0.00019   2.18198
   A21        2.18954  -0.00006   0.00038  -0.00024   0.00015   2.18969
   A22        1.91668  -0.00002   0.00018   0.00009   0.00022   1.91690
   A23        2.16757  -0.00007  -0.00052  -0.00025  -0.00075   2.16682
   A24        2.19891   0.00009   0.00035   0.00017   0.00055   2.19946
   A25        1.85174   0.00001   0.00015  -0.00027  -0.00006   1.85168
   A26        2.19980   0.00019   0.00053  -0.00087  -0.00028   2.19952
   A27        2.22887  -0.00020  -0.00131   0.00117   0.00000   2.22887
   A28        1.93948   0.00004   0.00011   0.00026   0.00037   1.93985
   A29        1.91674   0.00000   0.00021   0.00000   0.00021   1.91695
   A30        1.94767   0.00001   0.00023  -0.00041  -0.00018   1.94749
   A31        1.88561  -0.00001   0.00011  -0.00014  -0.00003   1.88558
   A32        1.88991  -0.00003  -0.00020   0.00001  -0.00019   1.88972
   A33        1.88242  -0.00001  -0.00048   0.00029  -0.00020   1.88222
   A34        1.96760   0.00034   0.00086  -0.00003   0.00083   1.96843
   A35        1.90709  -0.00008  -0.00021   0.00020  -0.00003   1.90706
   A36        1.91316  -0.00009  -0.00030  -0.00028  -0.00055   1.91260
   A37        1.89963  -0.00011  -0.00050   0.00054   0.00004   1.89967
   A38        1.91723  -0.00014   0.00004  -0.00046  -0.00041   1.91682
   A39        1.85570   0.00005   0.00004   0.00004   0.00008   1.85578
   A40        2.29869  -0.00004   0.00013   0.00002   0.00006   2.29875
   A41        2.15841   0.00011  -0.00019   0.00023   0.00014   2.15856
   A42        1.82492  -0.00007  -0.00005  -0.00027  -0.00032   1.82460
   A43        1.92015   0.00009  -0.00015   0.00046   0.00030   1.92045
   A44        2.22875  -0.00005   0.00102  -0.00031   0.00066   2.22942
   A45        2.13415  -0.00004  -0.00066  -0.00017  -0.00088   2.13328
   A46        1.91288   0.00002  -0.00003   0.00002  -0.00001   1.91287
   A47        2.18149   0.00002  -0.00053  -0.00001  -0.00054   2.18095
   A48        2.18881  -0.00005   0.00057  -0.00002   0.00055   2.18936
   A49        1.91547   0.00004   0.00033   0.00011   0.00038   1.91585
   A50        2.16294  -0.00004  -0.00060  -0.00012  -0.00070   2.16224
   A51        2.20478   0.00001   0.00029   0.00001   0.00032   2.20510
   A52        1.85133  -0.00008  -0.00008  -0.00030  -0.00036   1.85097
   A53        2.16049  -0.00015   0.00020  -0.00021  -0.00015   2.16034
   A54        2.26556   0.00025  -0.00091   0.00060  -0.00009   2.26547
   A55        1.94616   0.00003  -0.00028   0.00018  -0.00010   1.94606
   A56        1.94630   0.00001  -0.00012   0.00002  -0.00009   1.94621
   A57        1.91647  -0.00002   0.00001  -0.00009  -0.00008   1.91639
   A58        1.89893  -0.00002   0.00000  -0.00001  -0.00001   1.89892
   A59        1.87637   0.00000   0.00036   0.00010   0.00045   1.87682
   A60        1.87698  -0.00001   0.00006  -0.00021  -0.00015   1.87683
   A61        1.97083   0.00014  -0.00058   0.00046  -0.00014   1.97069
   A62        1.91048  -0.00008  -0.00034  -0.00036  -0.00071   1.90977
   A63        1.90832   0.00001   0.00031   0.00020   0.00052   1.90884
   A64        1.90850  -0.00007   0.00014  -0.00034  -0.00019   1.90831
   A65        1.90593  -0.00004   0.00036   0.00013   0.00050   1.90643
   A66        1.85627   0.00002   0.00016  -0.00013   0.00003   1.85630
   A67        2.30510   0.00017  -0.00078   0.00028  -0.00053   2.30457
   A68        2.15318  -0.00017   0.00071  -0.00029   0.00044   2.15362
   A69        1.82487   0.00000   0.00008   0.00002   0.00011   1.82497
   A70        1.91937  -0.00006  -0.00020  -0.00005  -0.00027   1.91910
   A71        2.23011   0.00002   0.00036  -0.00006   0.00031   2.23041
   A72        2.13357   0.00004  -0.00014   0.00012  -0.00001   2.13356
   A73        1.91197   0.00004  -0.00009  -0.00001  -0.00009   1.91188
   A74        2.18354   0.00000   0.00019   0.00006   0.00024   2.18379
   A75        2.18766  -0.00004  -0.00010  -0.00005  -0.00015   2.18752
   A76        1.91657   0.00008  -0.00028   0.00019  -0.00013   1.91644
   A77        2.16087  -0.00009   0.00015  -0.00016   0.00001   2.16088
   A78        2.20575   0.00001   0.00013  -0.00003   0.00012   2.20587
   A79        1.85200  -0.00006   0.00049  -0.00015   0.00039   1.85239
   A80        2.12065  -0.00045  -0.00440   0.00052  -0.00382   2.11683
   A81        2.31009   0.00052   0.00375  -0.00037   0.00352   2.31360
   A82        1.92654  -0.00026   0.00426  -0.00147   0.00279   1.92934
   A83        2.21030   0.00039  -0.00447  -0.00024  -0.00470   2.20560
   A84        2.13670  -0.00010   0.00320   0.00156   0.00477   2.14148
   A85        1.92678   0.00017   0.00139   0.00468   0.00594   1.93272
   A86        1.89848   0.00046   0.00555   0.00161   0.00718   1.90566
   A87        1.92410  -0.00076  -0.01053  -0.00731  -0.01772   1.90638
   A88        1.97978  -0.00041  -0.00496  -0.00324  -0.00816   1.97162
   A89        1.78152   0.00047   0.00301   0.00355   0.00664   1.78816
   A90        1.95120   0.00002   0.00477   0.00052   0.00530   1.95650
    D1        3.13605  -0.00003  -0.00344  -0.00204  -0.00549   3.13056
    D2        1.02482   0.00003  -0.00164  -0.00139  -0.00302   1.02180
    D3       -1.00614   0.00000  -0.00207  -0.00144  -0.00352  -1.00966
    D4        1.05071  -0.00003  -0.00408  -0.00219  -0.00628   1.04444
    D5       -1.06052   0.00003  -0.00227  -0.00155  -0.00380  -1.06432
    D6       -3.09147  -0.00001  -0.00271  -0.00159  -0.00430  -3.09578
    D7       -1.06324  -0.00005  -0.00419  -0.00211  -0.00631  -1.06955
    D8        3.10871   0.00002  -0.00238  -0.00147  -0.00384   3.10487
    D9        1.07776  -0.00002  -0.00282  -0.00151  -0.00434   1.07342
   D10       -1.75196  -0.00007  -0.01319  -0.00509  -0.01824  -1.77020
   D11        1.32526  -0.00012  -0.01604  -0.00441  -0.02044   1.30482
   D12        0.36827  -0.00009  -0.01404  -0.00563  -0.01967   0.34861
   D13       -2.83769  -0.00013  -0.01689  -0.00495  -0.02187  -2.85955
   D14        2.39299  -0.00004  -0.01409  -0.00550  -0.01957   2.37342
   D15       -0.81297  -0.00009  -0.01695  -0.00482  -0.02176  -0.83474
   D16        3.07995  -0.00014   0.00027  -0.00231  -0.00213   3.07782
   D17       -0.08351  -0.00006  -0.00674  -0.00053  -0.00729  -0.09080
   D18       -0.00595  -0.00011   0.00268  -0.00293  -0.00031  -0.00627
   D19        3.11377  -0.00003  -0.00433  -0.00115  -0.00548   3.10829
   D20       -3.08932   0.00005   0.00215   0.00130   0.00350  -3.08581
   D21        0.05791   0.00009  -0.00092   0.00151   0.00060   0.05851
   D22        0.00307   0.00001  -0.00012   0.00178   0.00170   0.00477
   D23       -3.13289   0.00004  -0.00319   0.00199  -0.00120  -3.13409
   D24        0.00670   0.00017  -0.00426   0.00304  -0.00117   0.00553
   D25       -3.05957   0.00022   0.00047   0.00266   0.00316  -3.05641
   D26       -3.11437   0.00010   0.00233   0.00136   0.00370  -3.11067
   D27        0.10255   0.00015   0.00707   0.00098   0.00803   0.11058
   D28        0.00105   0.00010  -0.00260   0.00006  -0.00254  -0.00149
   D29       -3.13280  -0.00001  -0.00456  -0.00109  -0.00571  -3.13851
   D30        3.13698   0.00007   0.00049  -0.00015   0.00037   3.13735
   D31        0.00313  -0.00004  -0.00147  -0.00131  -0.00279   0.00033
   D32       -0.00465  -0.00017   0.00413  -0.00186   0.00225  -0.00240
   D33        3.05996  -0.00019  -0.00047  -0.00159  -0.00220   3.05776
   D34        3.12903  -0.00005   0.00614  -0.00068   0.00548   3.13451
   D35       -0.08955  -0.00008   0.00154  -0.00041   0.00104  -0.08851
   D36        0.86775   0.00007  -0.00630  -0.00063  -0.00706   0.86068
   D37        3.05056  -0.00001  -0.00788  -0.00044  -0.00833   3.04223
   D38       -1.08742  -0.00017  -0.00499  -0.00344  -0.00846  -1.09588
   D39       -2.18234   0.00011  -0.00073  -0.00100  -0.00179  -2.18413
   D40        0.00048   0.00004  -0.00231  -0.00080  -0.00306  -0.00258
   D41        2.14568  -0.00012   0.00058  -0.00381  -0.00319   2.14250
   D42       -1.05419  -0.00001   0.00125  -0.00035   0.00091  -1.05328
   D43        1.06043   0.00003   0.00104   0.00045   0.00149   1.06191
   D44        3.08756   0.00000   0.00081   0.00045   0.00126   3.08882
   D45       -3.13949  -0.00001   0.00091  -0.00035   0.00057  -3.13892
   D46       -1.02487   0.00003   0.00070   0.00046   0.00115  -1.02372
   D47        1.00227  -0.00001   0.00046   0.00046   0.00092   1.00319
   D48        1.05717  -0.00001   0.00123  -0.00044   0.00080   1.05797
   D49       -3.11140   0.00003   0.00102   0.00036   0.00138  -3.11002
   D50       -1.08426  -0.00001   0.00078   0.00037   0.00115  -1.08311
   D51        1.42897   0.00009   0.00072  -0.01036  -0.00967   1.41929
   D52       -1.65256   0.00003   0.00348  -0.00998  -0.00655  -1.65911
   D53       -0.68989   0.00003   0.00077  -0.01097  -0.01021  -0.70010
   D54        2.51177  -0.00003   0.00353  -0.01060  -0.00709   2.50468
   D55       -2.71507   0.00011   0.00098  -0.01107  -0.01010  -2.72517
   D56        0.48659   0.00005   0.00374  -0.01070  -0.00698   0.47961
   D57       -3.09161  -0.00009  -0.00161   0.00114  -0.00048  -3.09208
   D58        0.03313  -0.00006   0.00689  -0.00022   0.00669   0.03981
   D59       -0.00166  -0.00003  -0.00399   0.00083  -0.00315  -0.00481
   D60        3.12308   0.00000   0.00451  -0.00053   0.00401   3.12709
   D61        3.09307   0.00022  -0.00161   0.00114  -0.00046   3.09261
   D62       -0.05300   0.00005  -0.00024  -0.00042  -0.00065  -0.05365
   D63       -0.00220   0.00017   0.00051   0.00142   0.00194  -0.00026
   D64        3.13492   0.00001   0.00188  -0.00014   0.00175   3.13666
   D65        0.00488  -0.00012   0.00601  -0.00277   0.00323   0.00811
   D66        3.04091   0.00012  -0.00023  -0.00193  -0.00211   3.03881
   D67       -3.12093  -0.00015  -0.00199  -0.00149  -0.00348  -3.12442
   D68       -0.08490   0.00010  -0.00822  -0.00065  -0.00882  -0.09372
   D69        0.00543  -0.00026   0.00329  -0.00326   0.00002   0.00545
   D70       -3.13482  -0.00011  -0.00023  -0.00058  -0.00079  -3.13561
   D71       -3.13166  -0.00009   0.00192  -0.00169   0.00022  -3.13144
   D72        0.01127   0.00006  -0.00160   0.00099  -0.00059   0.01068
   D73       -0.00623   0.00023  -0.00560   0.00364  -0.00195  -0.00817
   D74       -3.03358   0.00000   0.00097   0.00281   0.00384  -3.02974
   D75        3.13399   0.00008  -0.00199   0.00088  -0.00111   3.13287
   D76        0.10663  -0.00015   0.00458   0.00005   0.00467   0.11131
   D77       -0.15764   0.00013  -0.01558   0.00157  -0.01411  -0.17174
   D78       -2.29342  -0.00031  -0.02034  -0.00172  -0.02204  -2.31547
   D79        1.88781  -0.00042  -0.02549  -0.00295  -0.02844   1.85937
   D80        2.85177   0.00041  -0.02325   0.00254  -0.02081   2.83097
   D81        0.71599  -0.00003  -0.02800  -0.00075  -0.02875   0.68724
   D82       -1.38596  -0.00014  -0.03316  -0.00197  -0.03514  -1.42110
   D83       -1.06424  -0.00003   0.00042   0.00106   0.00147  -1.06277
   D84        3.08844   0.00001   0.00088   0.00144   0.00231   3.09075
   D85        1.06142   0.00003   0.00070   0.00168   0.00239   1.06381
   D86        1.06242  -0.00003   0.00013   0.00119   0.00132   1.06374
   D87       -1.06808   0.00002   0.00059   0.00156   0.00216  -1.06592
   D88       -3.09510   0.00003   0.00042   0.00181   0.00223  -3.09287
   D89        3.14111  -0.00004   0.00014   0.00088   0.00102  -3.14106
   D90        1.01060   0.00001   0.00060   0.00126   0.00186   1.01247
   D91       -1.01641   0.00002   0.00043   0.00151   0.00193  -1.01448
   D92        0.03587   0.00002  -0.00768  -0.00299  -0.01067   0.02519
   D93       -3.11686   0.00012  -0.00614  -0.00088  -0.00699  -3.12386
   D94        2.16748  -0.00004  -0.00841  -0.00338  -0.01181   2.15567
   D95       -0.98524   0.00006  -0.00687  -0.00128  -0.00813  -0.99337
   D96       -2.09114  -0.00007  -0.00794  -0.00365  -0.01160  -2.10274
   D97        1.03931   0.00003  -0.00640  -0.00154  -0.00792   1.03139
   D98        3.13333   0.00009  -0.00061   0.00222   0.00162   3.13495
   D99        0.01013   0.00003  -0.00183   0.00181  -0.00007   0.01006
   D100       0.00135   0.00000  -0.00194   0.00040  -0.00156  -0.00021
   D101      -3.12185  -0.00006  -0.00317  -0.00001  -0.00325  -3.12510
   D102      -3.13448  -0.00003   0.00058  -0.00147  -0.00090  -3.13538
   D103       0.01119  -0.00007  -0.00065  -0.00187  -0.00254   0.00865
   D104      -0.00143   0.00005   0.00175   0.00015   0.00191   0.00049
   D105      -3.13894   0.00001   0.00053  -0.00025   0.00028  -3.13867
   D106      -0.00079  -0.00005   0.00144  -0.00080   0.00065  -0.00014
   D107      -3.11416  -0.00017  -0.00136  -0.00070  -0.00229  -3.11645
   D108       3.12361   0.00000   0.00260  -0.00043   0.00223   3.12585
   D109       0.01024  -0.00012  -0.00021  -0.00032  -0.00071   0.00953
   D110       0.00099  -0.00009  -0.00092  -0.00067  -0.00160  -0.00061
   D111      -3.14035  -0.00003   0.00103  -0.00001   0.00097  -3.13938
   D112       3.13850  -0.00004   0.00031  -0.00027   0.00004   3.13854
   D113      -0.00284   0.00002   0.00226   0.00038   0.00261  -0.00023
   D114      -0.00013   0.00009  -0.00030   0.00089   0.00058   0.00045
   D115       3.10890   0.00020   0.00320   0.00079   0.00382   3.11272
   D116       3.14120   0.00002  -0.00232   0.00021  -0.00207   3.13914
   D117      -0.03296   0.00014   0.00119   0.00011   0.00117  -0.03179
   D118      -1.05023  -0.00022  -0.00609   0.00168  -0.00429  -1.05452
   D119       1.10117   0.00006  -0.00360   0.00668   0.00303   1.10419
   D120       3.10412   0.00041   0.00022   0.00945   0.00967   3.11379
   D121       2.12806  -0.00036  -0.00994   0.00181  -0.00801   2.12004
   D122      -2.00373  -0.00008  -0.00745   0.00681  -0.00070  -2.00443
   D123      -0.00077   0.00027  -0.00362   0.00958   0.00594   0.00517
   D124      -0.93742   0.00007  -0.01041   0.03800   0.02755  -0.90988
   D125      -2.98480  -0.00004  -0.00907   0.03390   0.02494  -2.95986
   D126       1.17662   0.00015  -0.00733   0.03534   0.02796   1.20458
   D127       2.04078   0.00034   0.01751   0.03655   0.05404   2.09483
   D128      -0.00659   0.00023   0.01885   0.03245   0.05144   0.04484
   D129      -2.12836   0.00042   0.02058   0.03390   0.05446  -2.07390
         Item               Value     Threshold  Converged?
 Maximum Force            0.001797     0.000450     NO 
 RMS     Force            0.000184     0.000300     YES
 Maximum Displacement     0.140864     0.001800     NO 
 RMS     Displacement     0.029444     0.001200     NO 
 Predicted change in Energy=-7.109601D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384220   -2.648153    3.075852
      2          6           0       -3.189077   -3.148140    1.618390
      3          6           0       -1.939026   -2.607738    0.983280
      4          6           0       -1.726370   -1.581315    0.078153
      5          7           0       -0.653091   -3.069590    1.301196
      6          6           0        0.274530   -2.341519    0.617048
      7          7           0       -0.342775   -1.414018   -0.145595
      8          6           0       -2.046012    4.208515    2.700644
      9          6           0       -2.469332    4.192152    1.206616
     10          6           0       -1.492318    3.454010    0.332247
     11          6           0       -1.321703    2.103416    0.077338
     12          7           0       -0.459175    4.079563   -0.378714
     13          6           0        0.287526    3.138043   -1.023942
     14          7           0       -0.213411    1.908366   -0.775221
     15          6           0        5.226609    0.279540    2.435483
     16          6           0        5.709721    0.073181    0.984110
     17          6           0        4.577216   -0.016860   -0.003262
     18          6           0        3.203874    0.076575    0.149532
     19          7           0        4.766108   -0.224199   -1.379189
     20          6           0        3.555385   -0.250661   -2.007109
     21          7           0        2.567858   -0.070014   -1.104344
     22          1           0       -4.311333   -3.059765    3.488229
     23          1           0       -3.451509   -1.555177    3.113940
     24          1           0       -2.562086   -2.964167    3.729485
     25          1           0       -4.047036   -2.844163    1.009814
     26          1           0       -3.172038   -4.245878    1.604578
     27          1           0       -2.470413   -0.986689   -0.427869
     28          1           0       -0.449368   -3.830374    1.940441
     29          1           0        1.338782   -2.500700    0.684530
     30          1           0       -1.973035    3.191319    3.102045
     31          1           0       -2.789592    4.753670    3.291568
     32          1           0       -1.077733    4.703333    2.840030
     33          1           0       -3.453447    3.719516    1.114881
     34          1           0       -2.586915    5.222208    0.846244
     35          1           0       -1.908959    1.282393    0.452891
     36          1           0       -0.297910    5.080613   -0.409377
     37          1           0        1.145704    3.366723   -1.635232
     38          1           0        4.659983    1.212790    2.541762
     39          1           0        4.599806   -0.555068    2.773299
     40          1           0        6.087858    0.338335    3.108053
     41          1           0        6.316034   -0.842388    0.927253
     42          1           0        6.373466    0.902370    0.699311
     43          1           0        2.650434    0.250086    1.058531
     44          1           0        5.665964   -0.338830   -1.834259
     45          1           0        3.432852   -0.398536   -3.068668
     46          8           0       -0.081814   -0.144494   -3.209167
     47          1           0       -0.040447   -0.958331   -3.748737
     48          1           0       -0.565823    0.558455   -3.685350
     49         12           0        0.526833    0.054938   -1.285505
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553146   0.000000
     3  C    2.543438   1.502673   0.000000
     4  C    3.587869   2.639466   1.384926   0.000000
     5  N    3.284217   2.556952   1.402856   2.205158   0.000000
     6  C    4.418845   3.694576   2.259387   2.207242   1.363314
     7  N    4.599043   3.770975   2.290708   1.411519   2.220455
     8  C    6.996104   7.523180   7.030084   6.364099   7.541186
     9  C    7.149883   7.386980   6.824192   5.929446   7.486025
    10  C    6.952917   6.936969   6.112952   5.047161   6.648347
    11  C    5.985187   5.782799   4.837023   3.706885   5.357692
    12  N    8.108765   7.980005   6.983192   5.818938   7.346434
    13  C    7.985618   7.654069   6.480777   5.248117   6.695203
    14  N    6.756232   6.336578   5.144441   3.898098   5.411550
    15  C    9.117447   9.123618   7.860763   7.573883   6.861061
    16  C    9.720124   9.485137   8.104978   7.671608   7.103727
    17  C    8.932475   8.529359   7.081477   6.495332   6.194908
    18  C    7.706522   7.309319   5.860895   5.202019   5.108901
    19  N    9.599521   8.989988   7.498089   6.791015   6.681949
    20  C    8.929871   8.187026   6.684818   5.832315   6.050002
    21  N    7.716740   7.073219   5.577653   4.703480   5.015834
    22  H    1.094996   2.182560   3.479502   4.527302   4.262152
    23  H    1.095708   2.200698   2.816948   3.491817   3.662053
    24  H    1.096816   2.209906   2.838465   3.992859   3.090625
    25  H    2.178590   1.094925   2.121392   2.801476   3.413880
    26  H    2.182290   1.097957   2.142390   3.394087   2.796567
    27  H    3.983913   3.061947   2.213936   1.078535   3.260490
    28  H    3.361571   2.841683   2.151762   3.187023   1.014362
    29  H    5.295934   4.668274   3.293135   3.257011   2.161359
    30  H    6.007626   6.623347   6.174090   5.655334   6.647127
    31  H    7.428802   8.086885   7.761571   7.182514   8.350426
    32  H    7.708427   8.221667   7.592174   6.895324   7.935154
    33  H    6.663138   6.891162   6.507298   5.670662   7.346337
    34  H    8.218846   8.427428   7.857900   6.900611   8.526464
    35  H    4.950305   4.756755   3.926237   2.893888   4.608317
    36  H    9.022525   8.954499   7.983952   6.830773   8.335348
    37  H    8.882188   8.474658   7.215702   5.972234   7.299617
    38  H    8.938755   9.026520   7.782815   7.393368   6.935888
    39  H    8.259372   8.290026   7.083357   6.952517   6.006900
    40  H    9.931788  10.021782   8.810497   8.598110   7.766536
    41  H   10.098129   9.805167   8.441896   8.120791   7.325911
    42  H   10.652070  10.425620   9.027681   8.494814   8.093901
    43  H    6.991883   6.779474   5.407029   4.844748   4.689607
    44  H   10.552156   9.910840   8.421540   7.736129   7.564297
    45  H    9.449253   8.566141   7.082085   6.157842   6.551731
    46  O    7.528324   6.479373   5.205134   3.946580   5.406100
    47  H    7.785328   6.596604   5.358837   4.227947   5.507683
    48  H    7.996220   6.982117   5.805735   4.482124   6.167330
    49  Mg   6.451703   5.700904   4.279918   3.100615   4.224444
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350166   0.000000
     8  C    7.254600   6.528013   0.000000
     9  C    7.110923   6.146532   1.552929   0.000000
    10  C    6.065560   5.024686   2.546597   1.504637   0.000000
    11  C    4.753598   3.657914   3.440610   2.637259   1.384988
    12  N    6.539125   5.499756   3.466572   2.562553   1.401487
    13  C    5.720019   4.678678   4.523698   3.699568   2.259851
    14  N    4.498670   3.383992   4.553103   3.772603   2.291529
    15  C    5.890649   6.367742   8.270318   8.720445   7.723007
    16  C    5.958760   6.334091   8.955382   9.160368   7.982750
    17  C    4.929699   5.116505   8.308552   8.296591   6.999910
    18  C    3.827115   3.858457   7.151391   7.088065   5.787458
    19  N    5.351849   5.388703   9.093897   8.862400   7.458293
    20  C    4.692750   4.473734   8.568713   8.146400   6.684047
    21  N    3.658180   3.346241   7.353335   6.991415   5.564851
    22  H    5.457993   5.626953   7.653748   7.822341   7.767646
    23  H    4.553698   4.506519   5.946963   6.134683   6.055427
    24  H    4.256916   4.727001   7.264448   7.588568   7.340206
    25  H    4.368392   4.135436   7.523515   7.213710   6.830276
    26  H    4.059634   4.368897   8.599189   8.476586   7.983017
    27  H    3.234521   2.188408   6.079297   5.430648   4.610234
    28  H    2.119454   3.194008   8.231094   8.305400   7.532349
    29  H    1.078205   2.167400   7.780431   7.718067   6.602863
    30  H    6.468312   5.866348   1.095964   2.200143   2.823452
    31  H    8.178240   7.472708   1.095124   2.182864   3.482760
    32  H    7.510007   6.846612   1.096284   2.205878   2.832255
    33  H    7.133148   6.133371   2.175922   1.095573   2.128153
    34  H    8.090141   7.075267   2.181502   1.097593   2.142163
    35  H    4.234066   3.175177   3.692339   3.057583   2.214512
    36  H    7.514604   6.500140   3.672689   2.848837   2.149989
    37  H    6.198044   5.223990   5.449356   4.671822   3.292074
    38  H    5.964045   6.256963   7.346426   7.841323   6.910559
    39  H    5.152557   5.804037   8.177034   8.658135   7.690606
    40  H    6.868879   7.416873   9.016879   9.575639   8.652837
    41  H    6.232447   6.768863   9.928763  10.129526   8.932157
    42  H    6.908445   7.154538   9.264099   9.448551   8.277449
    43  H    3.543479   3.630215   6.357853   6.463267   5.287250
    44  H    6.251979   6.333448  10.035849   9.795905   8.385725
    45  H    5.228259   4.881693   9.193901   8.613260   7.117979
    46  O    4.426491   3.326450   7.598199   6.633693   5.242172
    47  H    4.590479   3.644405   8.503710   7.548673   6.183130
    48  H    5.256108   4.058357   7.502987   6.384233   5.038225
    49  Mg   3.070241   2.052668   6.305641   5.683679   4.271742
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203882   0.000000
    13  C    2.207462   1.363943   0.000000
    14  N    1.411812   2.220746   1.350890   0.000000
    15  C    7.194982   7.395135   6.673320   6.523458   0.000000
    16  C    7.374620   7.480887   6.544147   6.445668   1.543524
    17  C    6.268916   6.502836   5.421867   5.220394   2.541071
    18  C    4.959249   5.451686   4.388019   3.986033   3.059121
    19  N    6.678377   6.843019   5.611468   5.450525   3.875247
    20  C    5.802809   6.125292   4.809245   4.514728   4.776058
    21  N    4.609648   5.187336   3.936751   3.428960   4.440893
    22  H    6.872445   8.986788   8.939911   7.723490  10.160294
    23  H    5.209829   7.273443   7.288948   6.132453   8.895854
    24  H    6.368447   8.421025   8.243319   7.039192   8.535798
    25  H    5.724988   7.920779   7.662335   6.361570   9.888910
    26  H    6.787469   8.978086   8.567379   7.231296   9.576382
    27  H    3.335194   5.451092   4.997494   3.687284   8.309408
    28  H    6.280286   8.242917   7.608510   6.353239   7.025182
    29  H    5.352079   6.903839   5.984934   4.896942   5.090262
    30  H    3.279729   3.898261   4.704970   4.446959   7.794718
    31  H    4.416992   4.399572   5.540987   5.592069   9.220097
    32  H    3.801521   3.336468   4.386838   4.650692   7.712219
    33  H    2.869252   3.365430   4.348282   4.165403   9.429782
    34  H    3.452368   2.708032   4.012948   4.386824   9.381194
    35  H    1.077027   3.258465   3.232494   2.185174   7.473467
    36  H    3.185710   1.014420   2.119906   3.194390   7.852632
    37  H    3.258365   2.159309   1.078165   2.171086   6.538747
    38  H    6.530480   6.553880   5.961478   5.936006   1.096957
    39  H    7.028514   7.550383   6.830364   6.467423   1.097074
    40  H    8.197703   8.307706   7.652163   7.566426   1.094329
    41  H    8.230136   8.475530   7.482907   7.286886   2.172632
    42  H    7.813130   7.611943   6.708689   6.824457   2.171979
    43  H    4.491709   5.138116   4.273211   3.783404   2.921222
    44  H    7.645016   7.691433   6.455452   6.382672   4.336602
    45  H    6.225987   6.514376   5.155713   4.886402   5.828639
    46  O    4.170317   5.098678   3.960640   3.186793   7.760234
    47  H    5.065053   6.075587   4.930755   4.133964   8.216981
    48  H    4.137158   4.831502   3.803363   3.227275   8.431765
    49  Mg   3.077449   4.241708   3.103420   2.059987   5.998675
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505185   0.000000
    18  C    2.641174   1.384971   0.000000
    19  N    2.562035   1.404224   2.206361   0.000000
    20  C    3.700464   2.261461   2.209467   1.364124   0.000000
    21  N    3.775375   2.291883   1.413581   2.220725   1.350122
    22  H   10.793863  10.022778   8.801242  10.683264   9.998753
    23  H    9.545463   8.748930   7.466220   9.459859   8.776302
    24  H    9.229591   8.578441   7.436966   9.343896   8.814481
    25  H   10.183608   9.132233   7.864254   9.499635   8.580494
    26  H    9.895701   8.973332   7.839197   9.385677   8.617672
    27  H    8.368489   7.126705   5.801849   7.338504   6.272637
    28  H    7.354366   6.602077   5.640726   7.157209   6.666000
    29  H    5.081311   4.138837   3.226009   4.603038   4.149811
    30  H    8.557638   7.927240   6.724533   8.784263   8.277325
    31  H    9.973448   9.374632   8.226132  10.182522   9.663232
    32  H    8.423317   7.895757   6.854037   8.731143   8.336822
    33  H    9.862886   8.927614   7.650022   9.451686   8.639031
    34  H    9.765535   8.915956   7.777930   9.417158   8.707570
    35  H    7.732313   6.630731   5.261852   7.083986   6.185540
    36  H    7.944042   7.065126   6.133128   7.397691   6.769277
    37  H    6.207949   5.087950   4.271595   5.105645   4.362376
    38  H    2.197030   2.827727   3.022251   4.177327   4.904493
    39  H    2.197227   2.828334   3.038380   4.168967   4.902630
    40  H    2.173575   3.476850   4.139894   4.711561   5.738050
    41  H    1.099597   2.137953   3.336897   2.846770   4.072076
    42  H    1.099646   2.136611   3.321221   2.858832   4.073791
    43  H    3.065301   2.216112   1.078277   3.262438   3.235403
    44  H    2.848662   2.154434   3.189024   1.014874   2.119480
    45  H    4.672436   3.294231   3.261130   2.159237   1.078790
    46  O    7.153519   5.656914   4.703772   5.182424   3.832157
    47  H    7.518530   6.019780   5.176210   5.408944   4.057594
    48  H    7.837206   6.351346   5.398995   5.861776   4.522777
    49  Mg   5.658075   4.249106   3.037491   4.249488   3.128295
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.795089   0.000000
    23  H    7.498827   1.772900   0.000000
    24  H    7.619602   1.768391   1.776294   0.000000
    25  H    7.478127   2.501775   2.538402   3.100982   0.000000
    26  H    7.597533   2.500599   3.097765   2.555397   1.756181
    27  H    5.165470   4.798171   3.718889   4.604607   2.828936
    28  H    5.702164   4.231342   3.945437   2.900787   3.844723
    29  H    3.258670   6.332225   5.453708   4.970243   5.406553
    30  H    6.996407   6.685269   4.971443   6.215357   6.716097
    31  H    8.443592   7.962671   6.345962   7.733598   8.032100
    32  H    7.185629   8.434573   6.699163   7.860343   8.314515
    33  H    7.452625   7.233768   5.640800   7.232033   6.591303
    34  H    7.640949   8.862549   7.198813   8.679310   8.199089
    35  H    4.929084   5.817131   4.184787   5.403324   4.680813
    36  H    5.935028   9.877482   8.148168   9.326047   8.880998
    37  H    3.757064   9.865539   8.241001   9.088898   8.516803
    38  H    4.395073   9.981734   8.589838   8.427094   9.727173
    39  H    4.404567   9.284020   8.120340   7.616478   9.116892
    40  H    5.504674  10.946907   9.725478   9.279774  10.828064
    41  H    4.332756  11.154205  10.034668   9.548584  10.554958
    42  H    4.322194  11.732071  10.411537  10.196869  11.077896
    43  H    2.187993   8.082372   6.687106   6.681001   7.377863
    44  H    3.194260  11.630942  10.444734  10.273677  10.426304
    45  H    2.171338  10.490349   9.325067   9.420012   8.863624
    46  O    3.384757   8.440542   7.302503   7.889689   6.388349
    47  H    3.819053   8.661995   7.686865   8.142839   6.500225
    48  H    4.108104   8.864569   7.682770   8.448295   6.763225
    49  Mg   2.052855   7.476481   6.146120   6.618651   5.881629
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.904540   0.000000
    28  H    2.774595   4.216640   0.000000
    29  H    4.923376   4.247308   2.557895   0.000000
    30  H    7.680619   5.492125   7.278397   7.015097   0.000000
    31  H    9.164282   6.847468   8.999334   8.744484   1.773027
    32  H    9.273663   6.707837   8.603968   7.898342   1.776627
    33  H    7.985393   5.049238   8.167428   7.863952   2.533661
    34  H    9.516412   6.339349   9.365662   8.664904   3.096773
    35  H    5.786496   2.497940   5.521196   4.991319   3.265903
    36  H    9.964941   6.444553   9.216847   7.832732   4.324993
    37  H    9.332254   5.786729   8.193162   6.312308   5.674425
    38  H    9.592493   8.031124   7.204204   5.316925   6.944452
    39  H    8.682716   7.773144   6.075808   4.333903   7.572696
    40  H   10.441317   9.354273   7.840713   6.040472   8.550879
    41  H   10.102773   8.891503   7.464937   5.251852   9.471493
    42  H   10.883042   9.113357   8.395852   6.076935   8.982010
    43  H    7.376520   5.473762   5.199682   3.070363   5.848356
    44  H   10.256749   8.282408   7.989777   5.453667   9.756196
    45  H    8.959121   6.493711   7.206963   4.784425   8.954796
    46  O    7.038678   3.761691   6.343443   4.767670   7.384834
    47  H    7.019460   4.115058   6.386125   4.892344   8.239399
    48  H    7.606399   4.077513   7.136168   5.664079   7.414914
    49  Mg   6.366416   3.286946   5.143477   3.327399   5.944479
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771125   0.000000
    33  H    2.499629   3.096459   0.000000
    34  H    2.498043   2.553830   1.755314   0.000000
    35  H    4.569832   4.253493   2.960278   4.017026   0.000000
    36  H    4.473519   3.362903   3.759436   2.614609   4.214909
    37  H    6.456279   5.172830   5.370268   4.851082   4.246840
    38  H    8.282282   6.722665   8.610889   8.453860   6.893418
    39  H    9.113424   7.738842   9.267001   9.420160   7.150145
    40  H    9.916550   8.394684  10.317055  10.208804   8.478809
    41  H   10.946153   9.438301  10.783735  10.772576   8.508244
    42  H   10.271998   8.634255  10.231189   9.948418   8.294799
    43  H    7.406930   6.074898   7.021217   7.224742   4.713865
    44  H   11.122234   9.630671  10.408230  10.306321   8.077058
    45  H   10.281860   9.015939   9.048843   9.119041   6.615273
    46  O    8.578090   7.815758   6.707897   7.177979   4.334182
    47  H    9.473681   8.748843   7.562116   8.111560   5.115257
    48  H    8.439334   7.747429   6.432176   6.809607   4.410571
    49  Mg   7.350262   6.418898   5.918920   6.398474   3.234462
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554243   0.000000
    38  H    6.946220   5.868293   0.000000
    39  H    8.116523   6.837135   1.783971   0.000000
    40  H    8.697099   7.489644   1.767536   1.767633   0.000000
    41  H    8.978461   7.142497   3.094011   2.536903   2.490394
    42  H    7.949475   6.233187   2.535155   3.093771   2.490330
    43  H    5.846493   4.385659   2.676763   2.718226   4.003025
    44  H    8.183424   5.848375   4.750693   4.734242   5.006295
    45  H    7.142232   4.632813   5.964825   5.959435   6.763424
    46  O    5.931885   4.038900   7.576281   7.607630   8.843372
    47  H    6.905537   4.957816   8.147280   8.014457   9.287250
    48  H    5.590500   3.875394   8.155619   8.344927   9.511584
    49  Mg   5.167708   3.387215   5.750784   5.782310   7.092860
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760521   0.000000
    43  H    3.827186   3.796772   0.000000
    44  H    2.881338   2.908627   4.220009   0.000000
    45  H    4.947436   4.953507   4.250489   2.552277   0.000000
    46  O    7.650456   7.618580   5.082728   5.913128   3.526635
    47  H    7.891968   8.024064   5.640118   6.050796   3.583249
    48  H    8.402286   8.215672   5.739670   6.562532   4.157587
    49  Mg   6.262295   6.232235   3.168954   5.183324   3.439514
                   46         47         48         49
    46  O    0.000000
    47  H    0.977331   0.000000
    48  H    0.977319   1.606448   0.000000
    49  Mg   2.027486   2.723238   2.684526   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.374476   -3.153594   -1.627192
      2          6           0        3.856036   -3.493266   -0.203076
      3          6           0        2.501418   -2.905536    0.075512
      4          6           0        2.102992   -1.789213    0.791823
      5          7           0        1.313754   -3.419181   -0.466362
      6          6           0        0.264417   -2.634612   -0.089574
      7          7           0        0.705898   -1.619549    0.683531
      8          6           0        3.051678    3.681456   -2.318405
      9          6           0        3.132743    3.835914   -0.775305
     10          6           0        1.979084    3.183483   -0.063028
     11          6           0        1.743314    1.866642    0.295487
     12          7           0        0.819936    3.867499    0.327694
     13          6           0       -0.060251    2.991286    0.891488
     14          7           0        0.471664    1.749539    0.897488
     15          6           0       -4.135518   -0.305503   -3.238474
     16          6           0       -4.930589   -0.358442   -1.916534
     17          6           0       -4.046327   -0.322038   -0.699022
     18          6           0       -2.672493   -0.224939   -0.553089
     19          7           0       -4.537794   -0.379738    0.615122
     20          6           0       -3.496900   -0.318464    1.494679
     21          7           0       -2.331994   -0.223044    0.818869
     22          1           0        5.366021   -3.593792   -1.775782
     23          1           0        4.458935   -2.070527   -1.770047
     24          1           0        3.714911   -3.552102   -2.407686
     25          1           0        4.560414   -3.111125    0.543034
     26          1           0        3.825912   -4.582964   -0.072081
     27          1           0        2.721822   -1.131238    1.381192
     28          1           0        1.249729   -4.248657   -1.046709
     29          1           0       -0.759793   -2.816530   -0.373165
     30          1           0        3.059916    2.625302   -2.610991
     31          1           0        3.913000    4.169675   -2.786448
     32          1           0        2.143222    4.143062   -2.722715
     33          1           0        4.067423    3.391358   -0.416106
     34          1           0        3.177223    4.901022   -0.514009
     35          1           0        2.391425    1.018404    0.152543
     36          1           0        0.665419    4.863264    0.210972
     37          1           0       -1.030464    3.272605    1.268298
     38          1           0       -3.550581    0.618977   -3.319091
     39          1           0       -3.457351   -1.162488   -3.334591
     40          1           0       -4.825452   -0.334200   -4.087428
     41          1           0       -5.543087   -1.271392   -1.894547
     42          1           0       -5.633062    0.486763   -1.879368
     43          1           0       -1.929517   -0.143947   -1.330333
     44          1           0       -5.517245   -0.457421    0.869308
     45          1           0       -3.614396   -0.346853    2.566675
     46          8           0       -0.216276   -0.025096    3.453473
     47          1           0       -0.384085   -0.775224    4.057065
     48          1           0        0.156667    0.733270    3.944336
     49         12           0       -0.380960   -0.047683    1.432813
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2021969      0.1554326      0.1179146
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1767.0589132802 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12300 LenP2D=   47535.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.56D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.002449   -0.000015   -0.004770 Ang=  -0.61 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400457793     A.U. after   10 cycles
            NFock= 10  Conv=0.48D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12300 LenP2D=   47535.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000138078    0.000083094   -0.000197123
      3        6          -0.000015408    0.000024772    0.000036052
      4        6          -0.000447926   -0.000306129   -0.000326370
      5        7           0.000042397    0.000507280    0.000487749
      6        6           0.000258290   -0.000525203    0.000051318
      7        7          -0.000042383    0.000360784   -0.000561838
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017270   -0.000175666   -0.000016311
     10        6           0.000027075   -0.000259875    0.000529307
     11        6          -0.000811489   -0.000011611   -0.000828385
     12        7           0.000465168    0.000069461    0.000122876
     13        6          -0.000487336    0.000746433   -0.000850322
     14        7           0.001195406   -0.000846451    0.001296304
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000028727   -0.000008975    0.000088911
     17        6           0.000017533    0.000050577    0.000011649
     18        6          -0.000030132   -0.000034678    0.000136362
     19        7          -0.000191502   -0.000111419    0.000040048
     20        6           0.000349198   -0.000301147    0.000224241
     21        7          -0.000375892    0.000594473   -0.000708431
     22        1          -0.000057212    0.000004383    0.000016896
     23        1          -0.000060785    0.000342273    0.000042724
     24        1           0.000252726   -0.000106196    0.000239236
     25        1          -0.000272349    0.000085352   -0.000151355
     26        1          -0.000034106   -0.000314839   -0.000070854
     27        1          -0.000146889    0.000134190   -0.000163552
     28        1           0.000139850   -0.000129804    0.000053892
     29        1           0.000272078   -0.000220832   -0.000099181
     30        1           0.000017583   -0.000236904    0.000120943
     31        1          -0.000067851    0.000018349    0.000019188
     32        1           0.000256999    0.000113858    0.000067816
     33        1          -0.000242562   -0.000131736   -0.000020137
     34        1          -0.000049529    0.000215858   -0.000176867
     35        1          -0.000232453   -0.000313318    0.000338205
     36        1           0.000167713    0.000259506   -0.000069344
     37        1           0.000363370    0.000114338   -0.000243764
     38        1           0.000006381   -0.000005385    0.000037387
     39        1           0.000008790    0.000007562    0.000011294
     40        1           0.000022419    0.000007928    0.000018975
     41        1           0.000014614   -0.000036710   -0.000046984
     42        1          -0.000005306   -0.000001057   -0.000001156
     43        1           0.000013650    0.000143407    0.000053976
     44        1           0.000017855    0.000033329   -0.000020692
     45        1           0.000032257    0.000148807   -0.000025165
     46        8           0.000833673   -0.000692515    0.002238901
     47        1          -0.000536334   -0.000093026   -0.000491488
     48        1           0.000031006    0.000349285   -0.000585002
     49       12          -0.000700705    0.000462430   -0.000497214
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002238901 RMS     0.000370677

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001158542 RMS     0.000186210
 Search for a local minimum.
 Step number  16 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16
 DE= -1.02D-04 DEPred=-7.11D-05 R= 1.43D+00
 TightC=F SS=  1.41D+00  RLast= 1.42D-01 DXNew= 3.4847D+00 4.2659D-01
 Trust test= 1.43D+00 RLast= 1.42D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00121   0.00208   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00531   0.00729   0.00836   0.01030   0.01186
     Eigenvalues ---    0.01401   0.01444   0.01478   0.01572   0.01711
     Eigenvalues ---    0.01813   0.01831   0.01869   0.01892   0.01913
     Eigenvalues ---    0.01973   0.02009   0.02107   0.02160   0.02264
     Eigenvalues ---    0.02297   0.02331   0.02484   0.03189   0.03599
     Eigenvalues ---    0.03963   0.04034   0.04285   0.05208   0.05307
     Eigenvalues ---    0.05313   0.05355   0.05361   0.05369   0.05544
     Eigenvalues ---    0.05553   0.05572   0.05688   0.06301   0.07198
     Eigenvalues ---    0.08133   0.09426   0.09432   0.09447   0.09719
     Eigenvalues ---    0.11218   0.12169   0.12309   0.12863   0.12894
     Eigenvalues ---    0.12898   0.13610   0.15966   0.15983   0.15995
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16008   0.16026   0.16049   0.16092
     Eigenvalues ---    0.16618   0.17149   0.18313   0.20058   0.22087
     Eigenvalues ---    0.22425   0.22757   0.22784   0.23107   0.23445
     Eigenvalues ---    0.23602   0.24064   0.24635   0.24832   0.25030
     Eigenvalues ---    0.25865   0.27410   0.27843   0.28035   0.31822
     Eigenvalues ---    0.31950   0.32207   0.33709   0.33718   0.33770
     Eigenvalues ---    0.33805   0.33882   0.33989   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34111   0.34136   0.34225   0.34239
     Eigenvalues ---    0.34325   0.34888   0.35751   0.36149   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37655   0.39282   0.39568
     Eigenvalues ---    0.40460   0.42778   0.43012   0.43233   0.45391
     Eigenvalues ---    0.45421   0.45519   0.45571   0.45578   0.47140
     Eigenvalues ---    0.49465   0.49559   0.49874   0.52050   0.53334
     Eigenvalues ---    0.54360   0.54906   0.611711000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-2.26696188D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.98971   -0.94534   -0.19616    0.31699   -0.16520
 Iteration  1 RMS(Cart)=  0.03383455 RMS(Int)=  0.00059157
 Iteration  2 RMS(Cart)=  0.00078301 RMS(Int)=  0.00003939
 Iteration  3 RMS(Cart)=  0.00000050 RMS(Int)=  0.00003938
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00001  -0.00005   0.00000   0.00000  -6.39525
    Y1       -5.00428   0.00012  -0.00007   0.00000   0.00000  -5.00428
    Z1        5.81252  -0.00002   0.00001   0.00000   0.00000   5.81252
    X8       -3.86640   0.00015   0.00004   0.00000   0.00000  -3.86640
    Y8        7.95294  -0.00018   0.00004   0.00000   0.00000   7.95294
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00003   0.00001   0.00000   0.00000   9.87686
   Y15        0.52825   0.00008   0.00003   0.00000   0.00000   0.52825
   Z15        4.60240   0.00012   0.00000   0.00000   0.00000   4.60240
    R1        2.93502   0.00032  -0.00107   0.00069  -0.00035   2.93467
    R2        2.06924   0.00005  -0.00003   0.00006   0.00009   2.06933
    R3        2.07059   0.00035  -0.00069   0.00058  -0.00018   2.07040
    R4        2.07268   0.00036  -0.00049   0.00067   0.00019   2.07287
    R5        2.83964   0.00000  -0.00007   0.00008   0.00002   2.83966
    R6        2.06911   0.00032  -0.00058   0.00060   0.00002   2.06913
    R7        2.07484   0.00032  -0.00058   0.00053  -0.00006   2.07478
    R8        2.61713   0.00012   0.00026   0.00018   0.00042   2.61755
    R9        2.65101   0.00031  -0.00164   0.00067  -0.00097   2.65004
   R10        2.66738   0.00036  -0.00101   0.00061  -0.00040   2.66698
   R11        2.03814   0.00025  -0.00056   0.00053  -0.00003   2.03811
   R12        2.57629  -0.00002   0.00079  -0.00006   0.00075   2.57704
   R13        1.91687   0.00016  -0.00027   0.00020  -0.00007   1.91679
   R14        2.55144   0.00057  -0.00123   0.00082  -0.00041   2.55104
   R15        2.03751   0.00029  -0.00043   0.00049   0.00006   2.03757
   R16        3.87898  -0.00022   0.00212  -0.00122   0.00089   3.87987
   R17        2.93461   0.00019  -0.00088   0.00055  -0.00032   2.93429
   R18        2.07107   0.00027  -0.00043   0.00047  -0.00004   2.07103
   R19        2.06949   0.00007  -0.00008   0.00009   0.00006   2.06954
   R20        2.07168   0.00029  -0.00053   0.00057   0.00007   2.07175
   R21        2.84335   0.00011   0.00040  -0.00005   0.00030   2.84366
   R22        2.07033   0.00028  -0.00049   0.00055   0.00006   2.07040
   R23        2.07415   0.00027  -0.00046   0.00046   0.00000   2.07415
   R24        2.61725   0.00015  -0.00009   0.00035   0.00022   2.61746
   R25        2.64843   0.00071  -0.00145   0.00100  -0.00045   2.64798
   R26        2.66794   0.00037   0.00011   0.00024   0.00032   2.66826
   R27        2.03529   0.00048  -0.00095   0.00101   0.00006   2.03535
   R28        2.57748   0.00003   0.00089  -0.00021   0.00068   2.57816
   R29        1.91698   0.00028  -0.00044   0.00037  -0.00007   1.91691
   R30        2.55281   0.00084  -0.00202   0.00116  -0.00085   2.55196
   R31        2.03744   0.00045  -0.00076   0.00072  -0.00004   2.03739
   R32        3.89281  -0.00034   0.00517  -0.00253   0.00259   3.89540
   R33        2.91684  -0.00008   0.00021  -0.00012   0.00012   2.91696
   R34        2.07295   0.00000  -0.00003   0.00000  -0.00005   2.07290
   R35        2.07317  -0.00001   0.00002   0.00000   0.00000   2.07317
   R36        2.06798   0.00003  -0.00006   0.00005   0.00001   2.06799
   R37        2.84439   0.00002   0.00001  -0.00008  -0.00009   2.84429
   R38        2.07794   0.00004   0.00007   0.00006   0.00013   2.07807
   R39        2.07803   0.00000  -0.00010   0.00000  -0.00010   2.07793
   R40        2.61722   0.00006   0.00032  -0.00017   0.00010   2.61731
   R41        2.65360  -0.00008  -0.00021   0.00000  -0.00019   2.65341
   R42        2.67128   0.00027  -0.00016   0.00026   0.00007   2.67135
   R43        2.03765   0.00006  -0.00007   0.00010   0.00003   2.03768
   R44        2.57782  -0.00019   0.00041  -0.00009   0.00034   2.57816
   R45        1.91783   0.00002  -0.00001   0.00000  -0.00001   1.91783
   R46        2.55136   0.00009  -0.00045   0.00002  -0.00042   2.55094
   R47        2.03862   0.00000  -0.00003   0.00004   0.00001   2.03862
   R48        3.87933  -0.00017   0.00102  -0.00120  -0.00021   3.87913
   R49        1.84689   0.00033  -0.00082   0.00059  -0.00022   1.84667
   R50        1.84686   0.00052  -0.00034   0.00056   0.00022   1.84708
   R51        3.83139  -0.00116  -0.00879  -0.00425  -0.01304   3.81835
    A1        1.91641  -0.00001   0.00022  -0.00015   0.00003   1.91644
    A2        1.94062   0.00004   0.00015   0.00002   0.00021   1.94083
    A3        1.95228   0.00004   0.00042   0.00024   0.00064   1.95292
    A4        1.88586  -0.00004   0.00039  -0.00023   0.00018   1.88604
    A5        1.87749  -0.00001  -0.00091  -0.00007  -0.00102   1.87647
    A6        1.88885  -0.00002  -0.00031   0.00017  -0.00009   1.88876
    A7        1.96640  -0.00026  -0.00017  -0.00021  -0.00040   1.96600
    A8        1.91107   0.00009  -0.00005   0.00025   0.00019   1.91126
    A9        1.91305   0.00007   0.00031  -0.00010   0.00024   1.91329
   A10        1.89345   0.00009  -0.00165   0.00013  -0.00152   1.89193
   A11        1.91913   0.00007   0.00134  -0.00003   0.00131   1.92044
   A12        1.85744  -0.00006   0.00023  -0.00004   0.00019   1.85763
   A13        2.30568  -0.00008  -0.00239  -0.00029  -0.00271   2.30297
   A14        2.15121  -0.00008   0.00228  -0.00009   0.00222   2.15344
   A15        1.82488   0.00015   0.00004   0.00035   0.00039   1.82527
   A16        1.91979  -0.00019   0.00012  -0.00063  -0.00049   1.91930
   A17        2.22599   0.00014  -0.00075   0.00056  -0.00021   2.22578
   A18        2.13708   0.00006   0.00054   0.00009   0.00061   2.13769
   A19        1.91151   0.00008  -0.00028   0.00020  -0.00008   1.91143
   A20        2.18198   0.00007   0.00017   0.00034   0.00051   2.18249
   A21        2.18969  -0.00015   0.00012  -0.00055  -0.00044   2.18925
   A22        1.91690  -0.00016   0.00018  -0.00051  -0.00033   1.91656
   A23        2.16682   0.00002  -0.00067   0.00003  -0.00064   2.16618
   A24        2.19946   0.00014   0.00050   0.00048   0.00098   2.20044
   A25        1.85168   0.00011  -0.00008   0.00059   0.00051   1.85219
   A26        2.19952   0.00006  -0.00040  -0.00137  -0.00187   2.19766
   A27        2.22887  -0.00018   0.00031   0.00056   0.00090   2.22977
   A28        1.93985   0.00003   0.00037  -0.00008   0.00033   1.94018
   A29        1.91695  -0.00005   0.00021  -0.00025  -0.00007   1.91688
   A30        1.94749   0.00005  -0.00027   0.00040   0.00011   1.94759
   A31        1.88558  -0.00001  -0.00005  -0.00019  -0.00022   1.88536
   A32        1.88972  -0.00003  -0.00015  -0.00008  -0.00020   1.88952
   A33        1.88222   0.00001  -0.00012   0.00020   0.00003   1.88225
   A34        1.96843   0.00017   0.00070  -0.00040   0.00018   1.96861
   A35        1.90706  -0.00002   0.00000   0.00038   0.00038   1.90745
   A36        1.91260  -0.00001  -0.00052   0.00023  -0.00023   1.91238
   A37        1.89967  -0.00006   0.00016   0.00010   0.00030   1.89997
   A38        1.91682  -0.00011  -0.00044  -0.00017  -0.00058   1.91624
   A39        1.85578   0.00001   0.00008  -0.00012  -0.00006   1.85572
   A40        2.29875  -0.00013   0.00007  -0.00028  -0.00026   2.29849
   A41        2.15856  -0.00002   0.00018  -0.00037  -0.00015   2.15840
   A42        1.82460   0.00016  -0.00034   0.00076   0.00044   1.82503
   A43        1.92045  -0.00014   0.00033  -0.00102  -0.00068   1.91977
   A44        2.22942  -0.00003   0.00053   0.00025   0.00078   2.23019
   A45        2.13328   0.00018  -0.00083   0.00075  -0.00007   2.13320
   A46        1.91287   0.00000   0.00000  -0.00015  -0.00017   1.91270
   A47        2.18095   0.00013  -0.00051   0.00060   0.00009   2.18104
   A48        2.18936  -0.00013   0.00052  -0.00044   0.00008   2.18944
   A49        1.91585  -0.00013   0.00033  -0.00050  -0.00019   1.91566
   A50        2.16224   0.00005  -0.00063  -0.00001  -0.00063   2.16161
   A51        2.20510   0.00009   0.00030   0.00051   0.00081   2.20591
   A52        1.85097   0.00012  -0.00035   0.00093   0.00059   1.85156
   A53        2.16034  -0.00021  -0.00012  -0.00104  -0.00126   2.15907
   A54        2.26547   0.00012  -0.00010   0.00029   0.00022   2.26569
   A55        1.94606   0.00005  -0.00007   0.00019   0.00012   1.94618
   A56        1.94621   0.00001  -0.00009  -0.00003  -0.00012   1.94609
   A57        1.91639  -0.00001  -0.00008  -0.00002  -0.00012   1.91627
   A58        1.89892  -0.00002  -0.00001  -0.00005  -0.00003   1.89889
   A59        1.87682  -0.00002   0.00043  -0.00009   0.00033   1.87715
   A60        1.87683  -0.00001  -0.00017   0.00000  -0.00018   1.87665
   A61        1.97069   0.00016  -0.00004  -0.00007  -0.00018   1.97050
   A62        1.90977  -0.00005  -0.00067   0.00020  -0.00043   1.90934
   A63        1.90884  -0.00001   0.00046   0.00001   0.00048   1.90932
   A64        1.90831  -0.00008  -0.00013  -0.00030  -0.00041   1.90790
   A65        1.90643  -0.00005   0.00038   0.00015   0.00055   1.90698
   A66        1.85630   0.00002   0.00000   0.00002   0.00001   1.85631
   A67        2.30457   0.00021  -0.00043   0.00009  -0.00042   2.30415
   A68        2.15362  -0.00020   0.00035   0.00000   0.00042   2.15404
   A69        1.82497  -0.00001   0.00009  -0.00008   0.00001   1.82499
   A70        1.91910  -0.00003  -0.00025   0.00001  -0.00021   1.91888
   A71        2.23041  -0.00003   0.00028  -0.00027  -0.00001   2.23040
   A72        2.13356   0.00006   0.00002   0.00022   0.00022   2.13378
   A73        1.91188   0.00010  -0.00009   0.00021   0.00011   1.91199
   A74        2.18379  -0.00004   0.00022  -0.00008   0.00015   2.18393
   A75        2.18752  -0.00006  -0.00013  -0.00013  -0.00026   2.18726
   A76        1.91644   0.00007  -0.00009  -0.00014  -0.00025   1.91619
   A77        2.16088  -0.00006   0.00002   0.00031   0.00033   2.16121
   A78        2.20587  -0.00001   0.00007  -0.00016  -0.00009   2.20578
   A79        1.85239  -0.00013   0.00033   0.00000   0.00034   1.85273
   A80        2.11683  -0.00023  -0.00302  -0.00018  -0.00335   2.11348
   A81        2.31360   0.00036   0.00280   0.00026   0.00314   2.31674
   A82        1.92934  -0.00051   0.00239  -0.00121   0.00104   1.93038
   A83        2.20560   0.00051  -0.00467  -0.00113  -0.00593   2.19967
   A84        2.14148   0.00000   0.00475   0.00228   0.00690   2.14838
   A85        1.93272   0.00017   0.00619   0.00373   0.00996   1.94268
   A86        1.90566   0.00024   0.00650   0.00141   0.00800   1.91366
   A87        1.90638  -0.00052  -0.01683  -0.00795  -0.02480   1.88159
   A88        1.97162  -0.00029  -0.00771  -0.00404  -0.01191   1.95971
   A89        1.78816   0.00037   0.00628   0.00464   0.01110   1.79926
   A90        1.95650   0.00002   0.00483   0.00211   0.00701   1.96351
    D1        3.13056   0.00000  -0.00511   0.00043  -0.00466   3.12590
    D2        1.02180  -0.00001  -0.00286   0.00022  -0.00259   1.01920
    D3       -1.00966  -0.00003  -0.00328   0.00018  -0.00308  -1.01273
    D4        1.04444   0.00003  -0.00584   0.00080  -0.00503   1.03941
    D5       -1.06432   0.00002  -0.00359   0.00059  -0.00297  -1.06729
    D6       -3.09578   0.00000  -0.00401   0.00055  -0.00345  -3.09923
    D7       -1.06955   0.00000  -0.00584   0.00040  -0.00551  -1.07506
    D8        3.10487  -0.00001  -0.00359   0.00019  -0.00345   3.10143
    D9        1.07342  -0.00003  -0.00401   0.00015  -0.00393   1.06949
   D10       -1.77020  -0.00007  -0.01648  -0.00617  -0.02262  -1.79282
   D11        1.30482  -0.00009  -0.01794  -0.00682  -0.02473   1.28009
   D12        0.34861  -0.00006  -0.01781  -0.00589  -0.02369   0.32491
   D13       -2.85955  -0.00008  -0.01927  -0.00654  -0.02580  -2.88536
   D14        2.37342  -0.00003  -0.01773  -0.00588  -0.02361   2.34982
   D15       -0.83474  -0.00005  -0.01919  -0.00653  -0.02572  -0.86045
   D16        3.07782  -0.00009  -0.00217   0.00125  -0.00092   3.07690
   D17       -0.09080   0.00004  -0.00628   0.00187  -0.00440  -0.09520
   D18       -0.00627  -0.00006  -0.00099   0.00182   0.00082  -0.00545
   D19        3.10829   0.00006  -0.00510   0.00244  -0.00266   3.10564
   D20       -3.08581  -0.00008   0.00299  -0.00216   0.00085  -3.08497
   D21        0.05851   0.00007   0.00048   0.00077   0.00126   0.05977
   D22        0.00477  -0.00011   0.00177  -0.00267  -0.00090   0.00387
   D23       -3.13409   0.00004  -0.00074   0.00025  -0.00049  -3.13458
   D24        0.00553   0.00021  -0.00014  -0.00032  -0.00045   0.00508
   D25       -3.05641   0.00021   0.00267   0.00233   0.00502  -3.05139
   D26       -3.11067   0.00009   0.00375  -0.00092   0.00283  -3.10783
   D27        0.11058   0.00009   0.00655   0.00173   0.00830   0.11888
   D28       -0.00149   0.00024  -0.00195   0.00261   0.00066  -0.00083
   D29       -3.13851   0.00011  -0.00517   0.00212  -0.00305  -3.14156
   D30        3.13735   0.00009   0.00057  -0.00033   0.00025   3.13760
   D31        0.00033  -0.00004  -0.00264  -0.00082  -0.00346  -0.00313
   D32       -0.00240  -0.00027   0.00127  -0.00140  -0.00014  -0.00254
   D33        3.05776  -0.00026  -0.00167  -0.00422  -0.00590   3.05186
   D34        3.13451  -0.00014   0.00455  -0.00089   0.00366   3.13817
   D35       -0.08851  -0.00012   0.00162  -0.00372  -0.00211  -0.09062
   D36        0.86068   0.00016  -0.00618   0.00154  -0.00464   0.85604
   D37        3.04223   0.00007  -0.00716  -0.00003  -0.00721   3.03502
   D38       -1.09588  -0.00009  -0.00776  -0.00160  -0.00933  -1.10521
   D39       -2.18413   0.00014  -0.00272   0.00479   0.00206  -2.18207
   D40       -0.00258   0.00005  -0.00370   0.00321  -0.00050  -0.00308
   D41        2.14250  -0.00010  -0.00431   0.00165  -0.00263   2.13987
   D42       -1.05328  -0.00003   0.00076  -0.00196  -0.00119  -1.05447
   D43        1.06191   0.00000   0.00143  -0.00183  -0.00042   1.06149
   D44        3.08882   0.00000   0.00123  -0.00163  -0.00040   3.08842
   D45       -3.13892  -0.00001   0.00045  -0.00150  -0.00108  -3.13999
   D46       -1.02372   0.00002   0.00112  -0.00137  -0.00031  -1.02403
   D47        1.00319   0.00002   0.00092  -0.00117  -0.00029   1.00290
   D48        1.05797  -0.00002   0.00064  -0.00184  -0.00114   1.05683
   D49       -3.11002   0.00002   0.00131  -0.00171  -0.00037  -3.11039
   D50       -1.08311   0.00001   0.00111  -0.00152  -0.00035  -1.08347
   D51        1.41929   0.00013  -0.01146  -0.00690  -0.01841   1.40088
   D52       -1.65911   0.00000  -0.00934  -0.00956  -0.01893  -1.67804
   D53       -0.70010   0.00007  -0.01203  -0.00718  -0.01922  -0.71932
   D54        2.50468  -0.00005  -0.00991  -0.00984  -0.01974   2.48494
   D55       -2.72517   0.00015  -0.01197  -0.00700  -0.01900  -2.74417
   D56        0.47961   0.00003  -0.00985  -0.00966  -0.01952   0.46009
   D57       -3.09208   0.00001   0.00040   0.00031   0.00078  -3.09131
   D58        0.03981  -0.00015   0.00595  -0.00192   0.00403   0.04385
   D59       -0.00481   0.00011  -0.00140   0.00257   0.00121  -0.00360
   D60        3.12709  -0.00004   0.00414   0.00034   0.00447   3.13156
   D61        3.09261   0.00017  -0.00141  -0.00027  -0.00172   3.09089
   D62       -0.05365   0.00003  -0.00074  -0.00002  -0.00079  -0.05444
   D63       -0.00026   0.00008   0.00021  -0.00230  -0.00211  -0.00237
   D64        3.13666  -0.00005   0.00088  -0.00205  -0.00117   3.13549
   D65        0.00811  -0.00026   0.00208  -0.00193   0.00011   0.00823
   D66        3.03881   0.00003  -0.00326  -0.00036  -0.00371   3.03510
   D67       -3.12442  -0.00012  -0.00311   0.00016  -0.00294  -3.12735
   D68       -0.09372   0.00018  -0.00845   0.00172  -0.00676  -0.10048
   D69        0.00545  -0.00025   0.00111   0.00118   0.00229   0.00774
   D70       -3.13561  -0.00008   0.00001   0.00060   0.00064  -3.13497
   D71       -3.13144  -0.00012   0.00044   0.00093   0.00135  -3.13009
   D72        0.01068   0.00006  -0.00065   0.00035  -0.00030   0.01037
   D73       -0.00817   0.00031  -0.00192   0.00043  -0.00146  -0.00964
   D74       -3.02974   0.00002   0.00389  -0.00115   0.00280  -3.02694
   D75        3.13287   0.00013  -0.00079   0.00104   0.00024   3.13312
   D76        0.11131  -0.00016   0.00503  -0.00055   0.00451   0.11582
   D77       -0.17174  -0.00001  -0.01224  -0.00438  -0.01664  -0.18838
   D78       -2.31547  -0.00023  -0.01981  -0.00609  -0.02584  -2.34130
   D79        1.85937  -0.00034  -0.02563  -0.00946  -0.03502   1.82435
   D80        2.83097   0.00035  -0.01897  -0.00241  -0.02144   2.80953
   D81        0.68724   0.00012  -0.02653  -0.00412  -0.03063   0.65661
   D82       -1.42110   0.00001  -0.03236  -0.00749  -0.03982  -1.46092
   D83       -1.06277  -0.00003   0.00169  -0.00046   0.00122  -1.06155
   D84        3.09075   0.00000   0.00236  -0.00016   0.00218   3.09294
   D85        1.06381   0.00001   0.00248  -0.00030   0.00215   1.06595
   D86        1.06374  -0.00001   0.00157  -0.00041   0.00119   1.06493
   D87       -1.06592   0.00001   0.00224  -0.00012   0.00215  -1.06377
   D88       -3.09287   0.00002   0.00236  -0.00026   0.00211  -3.09075
   D89       -3.14106  -0.00002   0.00125  -0.00044   0.00081  -3.14025
   D90        1.01247   0.00001   0.00192  -0.00015   0.00177   1.01424
   D91       -1.01448   0.00002   0.00204  -0.00029   0.00174  -1.01274
   D92        0.02519   0.00005  -0.00935  -0.00122  -0.01059   0.01460
   D93       -3.12386   0.00008  -0.00762   0.00046  -0.00718  -3.13104
   D94        2.15567   0.00004  -0.01033  -0.00123  -0.01156   2.14411
   D95       -0.99337   0.00007  -0.00859   0.00045  -0.00816  -1.00153
   D96       -2.10274  -0.00001  -0.01019  -0.00129  -0.01147  -2.11422
   D97        1.03139   0.00002  -0.00845   0.00039  -0.00807   1.02332
   D98        3.13495   0.00011   0.00254  -0.00120   0.00132   3.13627
   D99        0.01006   0.00005  -0.00026   0.00181   0.00156   0.01162
   D100      -0.00021   0.00008   0.00104  -0.00265  -0.00161  -0.00182
   D101      -3.12510   0.00002  -0.00176   0.00036  -0.00138  -3.12648
   D102      -3.13538  -0.00008  -0.00240   0.00024  -0.00213  -3.13752
   D103       0.00865  -0.00006  -0.00221  -0.00098  -0.00318   0.00547
   D104       0.00049  -0.00005  -0.00107   0.00153   0.00048   0.00096
   D105      -3.13867  -0.00003  -0.00088   0.00031  -0.00057  -3.13923
   D106      -0.00014  -0.00008  -0.00065   0.00282   0.00217   0.00203
   D107      -3.11645  -0.00019  -0.00265  -0.00017  -0.00273  -3.11918
   D108       3.12585  -0.00002   0.00197   0.00001   0.00195   3.12780
   D109       0.00953  -0.00013  -0.00003  -0.00298  -0.00295   0.00658
   D110      -0.00061   0.00000   0.00071   0.00019   0.00089   0.00028
   D111      -3.13938  -0.00001   0.00220  -0.00138   0.00082  -3.13856
   D112       3.13854  -0.00001   0.00052   0.00141   0.00194   3.14048
   D113      -0.00023  -0.00002   0.00201  -0.00016   0.00186   0.00163
   D114       0.00045   0.00004  -0.00004  -0.00180  -0.00184  -0.00139
   D115       3.11272   0.00016   0.00205   0.00165   0.00373   3.11644
   D116       3.13914   0.00005  -0.00157  -0.00018  -0.00177   3.13737
   D117      -0.03179   0.00017   0.00051   0.00328   0.00380  -0.02798
   D118      -1.05452  -0.00014  -0.00311   0.00386   0.00075  -1.05377
   D119       1.10419   0.00005   0.00434   0.00689   0.01114   1.11533
   D120       3.11379   0.00034   0.01050   0.01153   0.02200   3.13580
   D121       2.12004  -0.00027  -0.00556  -0.00004  -0.00557   2.11448
   D122      -2.00443  -0.00008   0.00188   0.00300   0.00482  -1.99961
   D123       0.00517   0.00021   0.00805   0.00764   0.01568   0.02085
   D124      -0.90988   0.00023   0.03276   0.03618   0.06887  -0.84101
   D125      -2.95986   0.00007   0.02967   0.03298   0.06270  -2.89716
   D126       1.20458   0.00018   0.03259   0.03390   0.06650   1.27108
   D127       2.09483   0.00026   0.05560   0.03550   0.09103   2.18586
   D128       0.04484   0.00011   0.05251   0.03229   0.08486   0.12970
   D129      -2.07390   0.00022   0.05543   0.03321   0.08866  -1.98524
         Item               Value     Threshold  Converged?
 Maximum Force            0.001159     0.000450     NO 
 RMS     Force            0.000188     0.000300     YES
 Maximum Displacement     0.149587     0.001800     NO 
 RMS     Displacement     0.033992     0.001200     NO 
 Predicted change in Energy=-6.718976D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384220   -2.648153    3.075852
      2          6           0       -3.212830   -3.118042    1.605643
      3          6           0       -1.956550   -2.590138    0.972290
      4          6           0       -1.735400   -1.561343    0.071562
      5          7           0       -0.675259   -3.065369    1.286956
      6          6           0        0.258804   -2.343394    0.604329
      7          7           0       -0.350692   -1.406886   -0.153190
      8          6           0       -2.046012    4.208515    2.700644
      9          6           0       -2.431217    4.236686    1.196686
     10          6           0       -1.454327    3.488375    0.330585
     11          6           0       -1.305588    2.137105    0.065152
     12          7           0       -0.398750    4.101040   -0.357819
     13          6           0        0.341825    3.151205   -0.998668
     14          7           0       -0.186754    1.929579   -0.770810
     15          6           0        5.226609    0.279540    2.435483
     16          6           0        5.710891    0.067970    0.985183
     17          6           0        4.579472   -0.013930   -0.004068
     18          6           0        3.206069    0.079945    0.148384
     19          7           0        4.768948   -0.215690   -1.380640
     20          6           0        3.558491   -0.238024   -2.009628
     21          7           0        2.570978   -0.058855   -1.106887
     22          1           0       -4.318962   -3.044999    3.485598
     23          1           0       -3.421930   -1.555110    3.140634
     24          1           0       -2.566753   -3.001639    3.716177
     25          1           0       -4.068002   -2.779506    1.011542
     26          1           0       -3.221757   -4.215209    1.565785
     27          1           0       -2.474689   -0.959229   -0.432535
     28          1           0       -0.477717   -3.830630    1.922727
     29          1           0        1.321630   -2.511753    0.672526
     30          1           0       -2.014372    3.181486    3.081822
     31          1           0       -2.787577    4.763953    3.284537
     32          1           0       -1.066940    4.669974    2.874995
     33          1           0       -3.426476    3.796587    1.069705
     34          1           0       -2.508337    5.277321    0.856333
     35          1           0       -1.916048    1.323821    0.420067
     36          1           0       -0.218752    5.099145   -0.376784
     37          1           0        1.214229    3.369913   -1.593200
     38          1           0        4.666170    1.216725    2.539665
     39          1           0        4.593516   -0.550368    2.773145
     40          1           0        6.087118    0.332910    3.109461
     41          1           0        6.309142   -0.853107    0.930610
     42          1           0        6.382555    0.890820    0.700773
     43          1           0        2.652217    0.248957    1.058001
     44          1           0        5.668918   -0.328678   -1.835886
     45          1           0        3.436154   -0.381977   -3.071751
     46          8           0       -0.098532   -0.159349   -3.188903
     47          1           0       -0.110465   -0.994912   -3.695500
     48          1           0       -0.522896    0.558287   -3.699092
     49         12           0        0.529454    0.065349   -1.281574
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552960   0.000000
     3  C    2.542947   1.502683   0.000000
     4  C    3.595208   2.638089   1.385149   0.000000
     5  N    3.273024   2.558046   1.402343   2.205260   0.000000
     6  C    4.412814   3.695261   2.259220   2.207327   1.363709
     7  N    4.601060   3.770064   2.290321   1.411307   2.220345
     8  C    6.996104   7.499262   7.015475   6.348213   7.535706
     9  C    7.200034   7.407441   6.846984   5.947034   7.510762
    10  C    6.994137   6.954340   6.132890   5.064163   6.668819
    11  C    6.023597   5.798901   4.857312   3.723345   5.381065
    12  N    8.139701   7.993083   6.997699   5.833831   7.357931
    13  C    8.007352   7.662993   6.490780   5.260073   6.701070
    14  N    6.780577   6.346900   5.157366   3.910810   5.424255
    15  C    9.117447   9.135443   7.872342   7.579350   6.880377
    16  C    9.719530   9.495706   8.115131   7.677018   7.119817
    17  C    8.935627   8.540881   7.092934   6.502139   6.212103
    18  C    7.710026   7.317990   5.870332   5.207479   5.123871
    19  N    9.604757   9.002795   7.510434   6.798986   6.698965
    20  C    8.937117   8.198504   6.696264   5.840189   6.065145
    21  N    7.724258   7.082999   5.588281   4.710744   5.030673
    22  H    1.095044   2.182452   3.479168   4.531189   4.255703
    23  H    1.095610   2.200609   2.814310   3.501946   3.641594
    24  H    1.096915   2.210276   2.840880   4.006097   3.079436
    25  H    2.178574   1.094935   2.120290   2.794373   3.415886
    26  H    2.182283   1.097927   2.143325   3.388948   2.807941
    27  H    3.998561   3.059329   2.214016   1.078519   3.260432
    28  H    3.343009   2.844146   2.151534   3.187200   1.014324
    29  H    5.285793   4.669006   3.292790   3.257279   2.161384
    30  H    5.988423   6.580233   6.145333   5.624404   6.636111
    31  H    7.439009   8.070029   7.753693   7.172144   8.351676
    32  H    7.678875   8.177364   7.557839   6.865522   7.906378
    33  H    6.749895   6.938658   6.554421   5.706439   7.396136
    34  H    8.276870   8.458126   7.887638   6.926805   8.552549
    35  H    4.998529   4.776754   3.952931   2.911745   4.642848
    36  H    9.053260   8.967535   7.997813   6.845680   8.344802
    37  H    8.897354   8.480861   7.222035   5.982394   7.299200
    38  H    8.946148   9.041086   7.798032   7.401979   6.959632
    39  H    8.254491   8.300304   7.092751   6.955271   6.024449
    40  H    9.929457  10.032924   8.821129   8.602837   7.784573
    41  H   10.088881   9.810889   8.446341   8.121219   7.335049
    42  H   10.656230  10.438447   9.040546   8.503540   8.112200
    43  H    6.993107   6.784937   5.413736   4.847827   4.702050
    44  H   10.557672   9.925226   8.434916   7.744788   7.582229
    45  H    9.457594   8.577474   7.093060   6.165736   6.565260
    46  O    7.499136   6.437421   5.164929   3.908396   5.367577
    47  H    7.700772   6.498805   5.266976   4.141499   5.425003
    48  H    8.022986   6.992235   5.812895   4.492308   6.165612
    49  Mg   6.455006   5.698656   4.279221   3.099463   4.224935
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349952   0.000000
     8  C    7.254945   6.523128   0.000000
     9  C    7.133342   6.164467   1.552760   0.000000
    10  C    6.084348   5.041391   2.546738   1.504798   0.000000
    11  C    4.776287   3.676870   3.432897   2.637357   1.385102
    12  N    6.548957   5.511935   3.475517   2.562384   1.401250
    13  C    5.724257   4.687282   4.528198   3.699677   2.259814
    14  N    4.510857   3.397106   4.549876   3.772453   2.291213
    15  C    5.908637   6.375857   8.270318   8.708382   7.704682
    16  C    5.973690   6.341441   8.958596   9.149691   7.966681
    17  C    4.946182   5.125337   8.309123   8.286091   6.984616
    18  C    3.842763   3.866802   7.151466   7.082120   5.776667
    19  N    5.367367   5.397805   9.092532   8.849217   7.441608
    20  C    4.706728   4.482668   8.565560   8.135114   6.670156
    21  N    3.673354   3.356022   7.350125   6.984274   5.554480
    22  H    5.454347   5.627731   7.641722   7.862928   7.800335
    23  H    4.538947   4.505968   5.941895   6.189131   6.099556
    24  H    4.254487   4.735627   7.299917   7.665478   7.404053
    25  H    4.367754   4.130264   7.468196   7.206962   6.825052
    26  H    4.067235   4.368589   8.580758   8.496807   7.999671
    27  H    3.234654   2.188560   6.058559   5.445528   4.626518
    28  H    2.119553   3.193760   8.227549   8.332160   7.553577
    29  H    1.078236   2.167764   7.785645   7.739511   6.620000
    30  H    6.467581   5.855450   1.095940   2.200214   2.824383
    31  H    8.184030   7.472324   1.095154   2.182687   3.482885
    32  H    7.490051   6.827235   1.096323   2.205835   2.832008
    33  H    7.176158   6.167013   2.176081   1.095606   2.128536
    34  H    8.111466   7.095998   2.181187   1.097593   2.141886
    35  H    4.267599   3.199332   3.679589   3.058320   2.215060
    36  H    7.522103   6.511208   3.688179   2.848622   2.149790
    37  H    6.195471   5.228806   5.456145   4.671621   3.291834
    38  H    5.987057   6.269267   7.350517   7.829219   6.892091
    39  H    5.168020   5.808809   8.169183   8.645692   7.671633
    40  H    6.885313   7.424095   9.018605   9.563483   8.634379
    41  H    6.239711   6.770131   9.927820  10.117838   8.915152
    42  H    6.926021   7.165565   9.276169   9.440515   8.264445
    43  H    3.557320   3.636792   6.360010   6.462392   5.280782
    44  H    6.267620   6.342688  10.034259   9.780145   8.366845
    45  H    5.239874   4.889647   9.189522   8.601027   7.104388
    46  O    4.391623   3.291730   7.586678   6.633245   5.246986
    47  H    4.521426   3.574268   8.469513   7.529209   6.173749
    48  H    5.248833   4.057706   7.523341   6.414122   5.068656
    49  Mg   3.071144   2.053140   6.297373   5.683960   4.272183
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204155   0.000000
    13  C    2.207732   1.364303   0.000000
    14  N    1.411981   2.220528   1.350439   0.000000
    15  C    7.192956   7.351942   6.625781   6.504417   0.000000
    16  C    7.372839   7.442917   6.501452   6.428943   1.543587
    17  C    6.266233   6.468447   5.381911   5.204039   2.540929
    18  C    4.959222   5.424035   4.353420   3.972066   3.058307
    19  N    6.672777   6.810684   5.575061   5.434432   3.875242
    20  C    5.797000   6.100467   4.780780   4.501114   4.775930
    21  N    4.606917   5.165764   3.909645   3.416417   4.440188
    22  H    6.901745   9.011426   8.956815   7.742001  10.162344
    23  H    5.250709   7.305534   7.310888   6.157014   8.869070
    24  H    6.428624   8.470285   8.279317   7.079150   8.552357
    25  H    5.718361   7.917100   7.659038   6.357386   9.888133
    26  H    6.802610   8.990530   8.575524   7.240811   9.609061
    27  H    3.346905   5.470047   5.014870   3.700579   8.310840
    28  H    6.304746   8.253394   7.612636   6.365517   7.049522
    29  H    5.374296   6.910162   5.985149   4.907532   5.113531
    30  H    3.270077   3.909852   4.712004   4.444123   7.827570
    31  H    4.411470   4.405986   5.544363   5.589615   9.222691
    32  H    3.790461   3.349814   4.392783   4.645039   7.686211
    33  H    2.874226   3.361197   4.346813   4.167615   9.439855
    34  H    3.454494   2.703361   4.010588   4.386880   9.343496
    35  H    1.077060   3.258872   3.232667   2.185313   7.494663
    36  H    3.185938   1.014383   2.120248   3.194124   7.796755
    37  H    3.258746   2.159262   1.078142   2.171092   6.471467
    38  H    6.529335   6.509078   5.912866   5.917624   1.096932
    39  H    7.025324   7.507413   6.782706   6.446761   1.097073
    40  H    8.196038   8.263614   7.604467   7.547670   1.094336
    41  H    8.226451   8.437975   7.440800   7.268757   2.172420
    42  H    7.814396   7.577085   6.669922   6.811783   2.172348
    43  H    4.496117   5.113852   4.241562   3.772107   2.919913
    44  H    7.637916   7.656609   6.417822   6.365768   4.337068
    45  H    6.218525   6.493794   5.133803   4.874740   5.828633
    46  O    4.161678   5.124069   3.993847   3.196652   7.757801
    47  H    5.037891   6.098519   4.966664   4.136699   8.227851
    48  H    4.156297   4.871408   3.842299   3.250888   8.412344
    49  Mg   3.077860   4.242839   3.104473   2.061356   5.993801
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505136   0.000000
    18  C    2.640930   1.385023   0.000000
    19  N    2.562194   1.404122   2.206333   0.000000
    20  C    3.700723   2.261613   2.209597   1.364306   0.000000
    21  N    3.775168   2.291784   1.413616   2.220497   1.349898
    22  H   10.795397  10.027326   8.805019  10.689966  10.006542
    23  H    9.523065   8.734232   7.453679   9.451267   8.774177
    24  H    9.241224   8.592739   7.453240   9.356900   8.828422
    25  H   10.185066   9.135572   7.863435   9.507228   8.587782
    26  H    9.923453   8.998575   7.859665   9.408983   8.635586
    27  H    8.370709   7.130102   5.804167   7.343162   6.277469
    28  H    7.374072   6.622303   5.657842   7.176874   6.682904
    29  H    5.100817   4.160581   3.246958   4.622921   4.167414
    30  H    8.588921   7.950608   6.743709   8.801580   8.286900
    31  H    9.978138   9.376379   8.227951  10.181443   9.660255
    32  H    8.407665   7.880985   6.838229   8.719962   8.327220
    33  H    9.869205   8.931306   7.658519   9.448150   8.634242
    34  H    9.731888   8.886769   7.756825   9.388082   8.685572
    35  H    7.750272   6.645393   5.277985   7.092377   6.189778
    36  H    7.894830   7.021780   6.098980   7.357468   6.739370
    37  H    6.145800   5.029969   4.221899   5.053489   4.322752
    38  H    2.197155   2.827119   3.023638   4.175065   4.902990
    39  H    2.197197   2.828582   3.035074   4.170937   4.903443
    40  H    2.173545   3.476688   4.139132   4.711639   5.738030
    41  H    1.099666   2.137662   3.333395   2.849627   4.073009
    42  H    1.099593   2.136933   3.324562   2.856636   4.073806
    43  H    3.064889   2.216170   1.078295   3.262425   3.235557
    44  H    2.849126   2.154418   3.189032   1.014870   2.119506
    45  H    4.672857   3.294437   3.261224   2.159595   1.078793
    46  O    7.157099   5.661099   4.702673   5.192818   3.843267
    47  H    7.544978   6.048512   5.189427   5.456595   4.108075
    48  H    7.812998   6.325725   5.379318   5.829054   4.488443
    49  Mg   5.655570   4.247464   3.034676   4.249953   3.130042
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.802230   0.000000
    23  H    7.496343   1.772974   0.000000
    24  H    7.636636   1.767846   1.776238   0.000000
    25  H    7.481026   2.500884   2.539604   3.101313   0.000000
    26  H    7.614082   2.501786   3.097797   2.554598   1.756291
    27  H    5.169544   4.806615   3.744312   4.625119   2.817342
    28  H    5.718338   4.220775   3.915314   2.875372   3.850360
    29  H    3.277787   6.325662   5.432134   4.962189   5.406918
    30  H    7.005036   6.651563   4.941662   6.240077   6.636029
    31  H    8.441457   7.960232   6.352454   7.780713   7.981840
    32  H    7.172982   8.394599   6.660947   7.861976   8.244609
    33  H    7.454626   7.310292   5.738417   7.345666   6.607567
    34  H    7.624202   8.913609   7.261873   8.759184   8.207869
    35  H    4.937286   5.853038   4.237618   5.476984   4.670978
    36  H    5.909366   9.902363   8.179956   9.374867   8.877912
    37  H    3.719371   9.877322   8.255847   9.114932   8.514811
    38  H    4.394801   9.989478   8.570974   8.455410   9.725780
    39  H    4.403055   9.282405   8.086528   7.626762   9.115602
    40  H    5.504027  10.947066   9.694720   9.293913  10.826582
    41  H    4.330830  11.148495  10.003538   9.547622  10.554747
    42  H    4.324076  11.737478  10.395356  10.214402  11.080705
    43  H    2.188170   8.083360   6.669878   6.698502   7.371234
    44  H    3.193974  11.638485  10.436158  10.285738  10.436571
    45  H    2.171089  10.499159   9.327556   9.432577   8.873207
    46  O    3.386913   8.407614   7.283966   7.864532   6.345523
    47  H    3.842819   8.572192   7.616584   8.061840   6.403369
    48  H    4.083191   8.888957   7.723516   8.475650   6.774859
    49  Mg   2.052745   7.477121   6.147784   6.631020   5.872664
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.892660   0.000000
    28  H    2.793755   4.216646   0.000000
    29  H    4.933766   4.247767   2.557360   0.000000
    30  H    7.646388   5.450515   7.271491   7.024712   0.000000
    31  H    9.152485   6.831495   9.003157   8.754660   1.772890
    32  H    9.236003   6.679029   8.574046   7.882470   1.776513
    33  H    8.029750   5.077441   8.221756   7.905531   2.533970
    34  H    9.545702   6.368427   9.392305   8.681711   3.096664
    35  H    5.805032   2.500265   5.558340   5.025726   3.247387
    36  H    9.977415   6.465002   9.224733   7.835789   4.343227
    37  H    9.337626   5.804889   8.189765   6.303891   5.684646
    38  H    9.626721   8.034962   7.232978   5.345437   6.984545
    39  H    8.715921   7.771941   6.099241   4.354868   7.595144
    40  H   10.474898   9.355207   7.863871   6.061405   8.587741
    41  H   10.126461   8.889606   7.477392   5.262412   9.496659
    42  H   10.911581   9.119092   8.417161   6.098464   9.023576
    43  H    7.395282   5.474173   5.214141   3.088781   5.871340
    44  H   10.282052   8.287660   8.010740   5.473286   9.774356
    45  H    8.973751   6.498981   7.221940   4.798622   8.959519
    46  O    6.986530   3.726056   6.304828   4.739336   7.358914
    47  H    6.908805   4.029612   6.304019   4.840595   8.185307
    48  H    7.601911   4.096675   7.132285   5.651413   7.422026
    49  Mg   6.364135   3.285651   5.143986   3.329790   5.934693
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771199   0.000000
    33  H    2.499894   3.096657   0.000000
    34  H    2.497538   2.553721   1.755301   0.000000
    35  H    4.560621   4.236083   2.969511   4.021356   0.000000
    36  H    4.485141   3.387873   3.752131   2.606631   4.215313
    37  H    6.461433   5.182534   5.367426   4.847259   4.247161
    38  H    8.288305   6.701189   8.620174   8.414012   6.915907
    39  H    9.109559   7.700851   9.279979   9.384692   7.171052
    40  H    9.920938   8.369328  10.327930  10.168856   8.500907
    41  H   10.947265   9.417624  10.789868  10.739441   8.523697
    42  H   10.284372   8.631583  10.237025   9.915319   8.314632
    43  H    7.411748   6.056318   7.038205   7.208081   4.736173
    44  H   11.120518   9.620328  10.401272  10.273401   8.084045
    45  H   10.277054   9.009099   9.039235   9.099147   6.614274
    46  O    8.565938   7.812237   6.697790   7.192252   4.304396
    47  H    9.436756   8.727954   7.527388   8.112329   5.057128
    48  H    8.460939   7.773068   6.454363   6.852967   4.415245
    49  Mg   7.343633   6.405319   5.924529   6.400272   3.234164
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554084   0.000000
    38  H    6.887766   5.799370   0.000000
    39  H    8.062070   6.771496   1.783930   0.000000
    40  H    8.639149   7.421823   1.767736   1.767522   0.000000
    41  H    8.930396   7.082489   3.093964   2.535736   2.490647
    42  H    7.902428   6.174124   2.536477   3.093931   2.490045
    43  H    5.815960   4.340166   2.681028   2.710957   4.001760
    44  H    8.139711   5.795060   4.747548   4.738016   5.006900
    45  H    7.117857   4.604318   5.962951   5.960760   6.763583
    46  O    5.964413   4.089658   7.577101   7.596989   8.841605
    47  H    6.939965   5.022566   8.159954   8.010520   9.299497
    48  H    5.634680   3.918881   8.141378   8.324461   9.492075
    49  Mg   5.168903   3.389126   5.748039   5.773773   7.088046
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760538   0.000000
    43  H    3.821501   3.801976   0.000000
    44  H    2.887631   2.903634   4.220038   0.000000
    45  H    4.949234   4.953103   4.250587   2.552535   0.000000
    46  O    7.649181   7.631312   5.076369   5.926450   3.543628
    47  H    7.914060   8.064893   5.636966   6.107642   3.652842
    48  H    8.372748   8.194794   5.727736   6.526623   4.117248
    49  Mg   6.256365   6.234572   3.164402   5.184265   3.442926
                   46         47         48         49
    46  O    0.000000
    47  H    0.977214   0.000000
    48  H    0.977435   1.607028   0.000000
    49  Mg   2.020585   2.713059   2.682317   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.406299   -3.113433   -1.652022
      2          6           0        3.912740   -3.436174   -0.215387
      3          6           0        2.547505   -2.875382    0.066930
      4          6           0        2.132517   -1.766114    0.785223
      5          7           0        1.367737   -3.408645   -0.471906
      6          6           0        0.305848   -2.642604   -0.090756
      7          7           0        0.732532   -1.620916    0.681555
      8          6           0        3.021557    3.714246   -2.292939
      9          6           0        3.063476    3.902813   -0.752241
     10          6           0        1.918398    3.224026   -0.050485
     11          6           0        1.713810    1.903471    0.313913
     12          7           0        0.736689    3.879196    0.320754
     13          6           0       -0.128083    2.982531    0.877067
     14          7           0        0.437279    1.756332    0.899153
     15          6           0       -4.130544   -0.330358   -3.234629
     16          6           0       -4.924652   -0.405212   -1.913095
     17          6           0       -4.040970   -0.361330   -0.695468
     18          6           0       -2.667929   -0.252480   -0.549869
     19          7           0       -4.531257   -0.427244    0.618623
     20          6           0       -3.490543   -0.358724    1.498140
     21          7           0       -2.327258   -0.249486    0.822080
     22          1           0        5.408461   -3.528516   -1.802014
     23          1           0        4.457979   -2.031951   -1.819616
     24          1           0        3.751111   -3.548066   -2.416903
     25          1           0        4.614943   -3.020230    0.514534
     26          1           0        3.912063   -4.523227   -0.061245
     27          1           0        2.741824   -1.099701    1.375005
     28          1           0        1.315808   -4.238448   -1.052925
     29          1           0       -0.715436   -2.840840   -0.374084
     30          1           0        3.074779    2.653522   -2.563341
     31          1           0        3.874465    4.224406   -2.752990
     32          1           0        2.105802    4.133610   -2.725893
     33          1           0        4.005537    3.500274   -0.363864
     34          1           0        3.063666    4.973970   -0.512799
     35          1           0        2.387404    1.072431    0.188602
     36          1           0        0.557460    4.869813    0.196148
     37          1           0       -1.110549    3.240495    1.238460
     38          1           0       -3.560500    0.603874   -3.308920
     39          1           0       -3.438719   -1.175681   -3.336490
     40          1           0       -4.820036   -0.364686   -4.083742
     41          1           0       -5.520551   -1.329283   -1.896929
     42          1           0       -5.642276    0.426846   -1.870662
     43          1           0       -1.925974   -0.163788   -1.327271
     44          1           0       -5.509860   -0.513882    0.873165
     45          1           0       -3.606991   -0.391889    2.570117
     46          8           0       -0.186296   -0.079161    3.440945
     47          1           0       -0.287474   -0.858809    4.021341
     48          1           0        0.114641    0.695688    3.955166
     49         12           0       -0.375320   -0.062412    1.429291
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2019705      0.1556822      0.1177846
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1766.9645893640 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12302 LenP2D=   47531.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.56D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999975   -0.002016   -0.000310   -0.006722 Ang=  -0.80 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400553554     A.U. after   10 cycles
            NFock= 10  Conv=0.46D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12302 LenP2D=   47531.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000281948    0.000030748   -0.000178335
      3        6          -0.000425703    0.000455608   -0.000078069
      4        6          -0.000427728   -0.000705665   -0.000359729
      5        7           0.000375425    0.000410634    0.000356470
      6        6           0.000052838   -0.000647838    0.000497898
      7        7           0.000295370    0.000734854   -0.000622846
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017953   -0.000145669   -0.000175638
     10        6          -0.000253672   -0.000298587    0.000579420
     11        6          -0.000578875    0.000195772   -0.001108589
     12        7           0.000748889   -0.000189609    0.000221436
     13        6          -0.000683388    0.001234421   -0.000982644
     14        7           0.001165036   -0.001565448    0.001522051
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000024114   -0.000092575    0.000117592
     17        6          -0.000070088   -0.000116935    0.000107815
     18        6           0.000117196    0.000187376    0.000036409
     19        7          -0.000218225   -0.000080033   -0.000099715
     20        6           0.000487637   -0.000161695    0.000193384
     21        7          -0.000647081    0.000217654   -0.000380587
     22        1          -0.000043589    0.000030564   -0.000016787
     23        1          -0.000068201    0.000392314    0.000051820
     24        1           0.000262386   -0.000105744    0.000183099
     25        1          -0.000295012    0.000043828   -0.000130843
     26        1          -0.000000355   -0.000338532   -0.000068485
     27        1          -0.000114938    0.000245373   -0.000097491
     28        1           0.000117032   -0.000140815    0.000084403
     29        1           0.000264330   -0.000239008   -0.000211959
     30        1          -0.000006208   -0.000273677    0.000112056
     31        1          -0.000060881    0.000009966    0.000008373
     32        1           0.000232749    0.000102962    0.000043454
     33        1          -0.000271719   -0.000108304    0.000014026
     34        1          -0.000060137    0.000223990   -0.000161313
     35        1          -0.000197337   -0.000287844    0.000452680
     36        1           0.000183917    0.000271223   -0.000023645
     37        1           0.000378960    0.000038939   -0.000240314
     38        1           0.000014906    0.000009661    0.000038732
     39        1           0.000000805    0.000004376    0.000017225
     40        1           0.000008851    0.000020114    0.000026971
     41        1           0.000036463    0.000007177   -0.000058547
     42        1          -0.000022420    0.000033626    0.000001271
     43        1           0.000016848    0.000195282    0.000037511
     44        1           0.000026614   -0.000007854   -0.000005397
     45        1           0.000007295    0.000150666   -0.000026361
     46        8           0.000966785   -0.000134573    0.001242581
     47        1          -0.000629817   -0.000212484   -0.000521436
     48        1          -0.000137172    0.000042924   -0.000520907
     49       12          -0.000691969    0.000649289    0.000099573
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001565448 RMS     0.000392417

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001036765 RMS     0.000180593
 Search for a local minimum.
 Step number  17 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17
 DE= -9.58D-05 DEPred=-6.72D-05 R= 1.43D+00
 TightC=F SS=  1.41D+00  RLast= 2.26D-01 DXNew= 3.4847D+00 6.7781D-01
 Trust test= 1.43D+00 RLast= 2.26D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00104   0.00187   0.00230   0.00231   0.00231
     Eigenvalues ---    0.00492   0.00731   0.00829   0.01002   0.01123
     Eigenvalues ---    0.01413   0.01441   0.01470   0.01578   0.01723
     Eigenvalues ---    0.01808   0.01835   0.01869   0.01887   0.01919
     Eigenvalues ---    0.01979   0.02019   0.02153   0.02170   0.02261
     Eigenvalues ---    0.02296   0.02346   0.02497   0.03232   0.03592
     Eigenvalues ---    0.03964   0.04042   0.04288   0.05217   0.05310
     Eigenvalues ---    0.05314   0.05355   0.05361   0.05371   0.05542
     Eigenvalues ---    0.05554   0.05574   0.06009   0.06058   0.06994
     Eigenvalues ---    0.08116   0.09422   0.09437   0.09447   0.09648
     Eigenvalues ---    0.11992   0.12219   0.12338   0.12862   0.12890
     Eigenvalues ---    0.12898   0.13560   0.15981   0.15988   0.15994
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16004   0.16011   0.16027   0.16056   0.16124
     Eigenvalues ---    0.16517   0.17385   0.18239   0.19918   0.22071
     Eigenvalues ---    0.22437   0.22757   0.22785   0.23107   0.23436
     Eigenvalues ---    0.23605   0.24030   0.24665   0.24832   0.25243
     Eigenvalues ---    0.26004   0.27410   0.27817   0.28030   0.31822
     Eigenvalues ---    0.31946   0.32205   0.33710   0.33718   0.33771
     Eigenvalues ---    0.33807   0.33882   0.33981   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34112   0.34134   0.34226   0.34238
     Eigenvalues ---    0.34319   0.34858   0.35751   0.36148   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37530   0.39271   0.39454
     Eigenvalues ---    0.40415   0.42777   0.43015   0.43241   0.45416
     Eigenvalues ---    0.45426   0.45524   0.45578   0.45597   0.47032
     Eigenvalues ---    0.49474   0.49567   0.49952   0.51719   0.53335
     Eigenvalues ---    0.54360   0.54895   0.617841000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-1.86928970D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.80564   -0.68091   -0.40117    0.15426    0.12219
 Iteration  1 RMS(Cart)=  0.02736014 RMS(Int)=  0.00040520
 Iteration  2 RMS(Cart)=  0.00051858 RMS(Int)=  0.00003559
 Iteration  3 RMS(Cart)=  0.00000051 RMS(Int)=  0.00003558
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00011   0.00001   0.00000   0.00000  -6.39525
    Y1       -5.00428   0.00021   0.00001   0.00000   0.00000  -5.00428
    Z1        5.81252  -0.00013   0.00000   0.00000   0.00000   5.81252
    X8       -3.86640   0.00007  -0.00001   0.00000   0.00000  -3.86640
    Y8        7.95294  -0.00020   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348  -0.00004   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00004   0.00001   0.00000   0.00000   9.87686
   Y15        0.52825   0.00008  -0.00001   0.00000   0.00000   0.52825
   Z15        4.60240   0.00015   0.00000   0.00000   0.00000   4.60240
    R1        2.93467   0.00036   0.00006   0.00020   0.00027   2.93494
    R2        2.06933   0.00002   0.00013  -0.00011   0.00004   2.06938
    R3        2.07040   0.00040   0.00010   0.00031   0.00039   2.07080
    R4        2.07287   0.00034   0.00036   0.00012   0.00048   2.07335
    R5        2.83966   0.00002   0.00001  -0.00005  -0.00008   2.83958
    R6        2.06913   0.00031   0.00019   0.00012   0.00031   2.06944
    R7        2.07478   0.00034   0.00017   0.00025   0.00042   2.07520
    R8        2.61755   0.00003   0.00032  -0.00007   0.00022   2.61777
    R9        2.65004   0.00053  -0.00075   0.00048  -0.00028   2.64976
   R10        2.66698   0.00049  -0.00005   0.00043   0.00036   2.66734
   R11        2.03811   0.00026   0.00007   0.00016   0.00023   2.03834
   R12        2.57704  -0.00021   0.00062  -0.00038   0.00023   2.57726
   R13        1.91679   0.00018   0.00003   0.00008   0.00011   1.91691
   R14        2.55104   0.00071  -0.00012   0.00042   0.00030   2.55134
   R15        2.03757   0.00028   0.00020   0.00012   0.00032   2.03789
   R16        3.87987  -0.00030   0.00014  -0.00112  -0.00102   3.87885
   R17        2.93429   0.00022  -0.00015   0.00017   0.00000   2.93429
   R18        2.07103   0.00030   0.00013   0.00024   0.00037   2.07139
   R19        2.06954   0.00005   0.00009  -0.00003   0.00004   2.06958
   R20        2.07175   0.00026   0.00025   0.00005   0.00033   2.07208
   R21        2.84366   0.00008   0.00025   0.00008   0.00036   2.84402
   R22        2.07040   0.00029   0.00018   0.00021   0.00039   2.07079
   R23        2.07415   0.00027   0.00020   0.00014   0.00034   2.07449
   R24        2.61746   0.00010   0.00005   0.00007   0.00009   2.61755
   R25        2.64798   0.00074   0.00001   0.00026   0.00031   2.64828
   R26        2.66826   0.00024   0.00052  -0.00014   0.00037   2.66863
   R27        2.03535   0.00048   0.00030   0.00028   0.00058   2.03593
   R28        2.57816  -0.00016   0.00060  -0.00031   0.00033   2.57849
   R29        1.91691   0.00030   0.00010   0.00011   0.00020   1.91711
   R30        2.55196   0.00104  -0.00038   0.00052   0.00014   2.55210
   R31        2.03739   0.00045   0.00024   0.00016   0.00040   2.03780
   R32        3.89540  -0.00065   0.00064  -0.00338  -0.00273   3.89266
   R33        2.91696  -0.00009  -0.00006  -0.00006  -0.00014   2.91681
   R34        2.07290   0.00000  -0.00004   0.00003   0.00002   2.07292
   R35        2.07317   0.00000  -0.00001   0.00004   0.00002   2.07319
   R36        2.06799   0.00002   0.00005  -0.00001   0.00002   2.06802
   R37        2.84429   0.00003  -0.00005   0.00002  -0.00001   2.84429
   R38        2.07807   0.00002   0.00015  -0.00004   0.00011   2.07817
   R39        2.07793   0.00001  -0.00007   0.00003  -0.00004   2.07789
   R40        2.61731   0.00001   0.00015  -0.00015   0.00004   2.61736
   R41        2.65341  -0.00001  -0.00027   0.00017  -0.00011   2.65330
   R42        2.67135   0.00025   0.00032   0.00013   0.00048   2.67183
   R43        2.03768   0.00005   0.00009   0.00001   0.00010   2.03778
   R44        2.57816  -0.00025   0.00008  -0.00013  -0.00007   2.57810
   R45        1.91783   0.00003   0.00001   0.00002   0.00003   1.91786
   R46        2.55094   0.00019  -0.00027   0.00011  -0.00016   2.55078
   R47        2.03862   0.00001  -0.00002   0.00003   0.00002   2.03864
   R48        3.87913  -0.00025  -0.00025  -0.00150  -0.00173   3.87740
   R49        1.84667   0.00046  -0.00001   0.00043   0.00042   1.84708
   R50        1.84708   0.00036   0.00055   0.00008   0.00063   1.84771
   R51        3.81835  -0.00022  -0.01366   0.00223  -0.01142   3.80693
    A1        1.91644  -0.00002   0.00008  -0.00008  -0.00001   1.91642
    A2        1.94083   0.00005   0.00016   0.00007   0.00024   1.94107
    A3        1.95292  -0.00001   0.00049  -0.00011   0.00037   1.95329
    A4        1.88604  -0.00004   0.00001  -0.00013  -0.00011   1.88593
    A5        1.87647   0.00003  -0.00076   0.00015  -0.00062   1.87585
    A6        1.88876   0.00000  -0.00003   0.00010   0.00009   1.88885
    A7        1.96600  -0.00012  -0.00082   0.00044  -0.00046   1.96553
    A8        1.91126   0.00002   0.00020  -0.00001   0.00020   1.91147
    A9        1.91329   0.00005   0.00024  -0.00017   0.00011   1.91340
   A10        1.89193   0.00010  -0.00093   0.00031  -0.00060   1.89134
   A11        1.92044  -0.00001   0.00127  -0.00043   0.00087   1.92130
   A12        1.85763  -0.00004   0.00007  -0.00016  -0.00011   1.85753
   A13        2.30297   0.00025  -0.00216   0.00130  -0.00087   2.30209
   A14        2.15344  -0.00034   0.00175  -0.00101   0.00075   2.15418
   A15        1.82527   0.00009   0.00030  -0.00013   0.00019   1.82546
   A16        1.91930  -0.00010  -0.00032   0.00018  -0.00014   1.91916
   A17        2.22578   0.00014  -0.00003   0.00037   0.00035   2.22613
   A18        2.13769  -0.00003   0.00029  -0.00046  -0.00016   2.13753
   A19        1.91143   0.00011  -0.00002   0.00006   0.00004   1.91147
   A20        2.18249   0.00003   0.00056  -0.00001   0.00056   2.18306
   A21        2.18925  -0.00013  -0.00057  -0.00005  -0.00060   2.18865
   A22        1.91656  -0.00009  -0.00023   0.00021  -0.00002   1.91654
   A23        2.16618   0.00004  -0.00059   0.00014  -0.00046   2.16573
   A24        2.20044   0.00004   0.00083  -0.00035   0.00048   2.20092
   A25        1.85219   0.00000   0.00024  -0.00032  -0.00007   1.85212
   A26        2.19766   0.00007  -0.00139  -0.00032  -0.00177   2.19588
   A27        2.22977  -0.00006   0.00054   0.00040   0.00092   2.23069
   A28        1.94018   0.00001   0.00025  -0.00012   0.00013   1.94031
   A29        1.91688  -0.00004  -0.00011   0.00004  -0.00005   1.91683
   A30        1.94759   0.00002   0.00023  -0.00019   0.00003   1.94762
   A31        1.88536   0.00000  -0.00014  -0.00002  -0.00013   1.88522
   A32        1.88952   0.00000  -0.00023   0.00015  -0.00010   1.88942
   A33        1.88225   0.00002  -0.00002   0.00014   0.00012   1.88237
   A34        1.96861   0.00003   0.00043  -0.00033   0.00018   1.96879
   A35        1.90745  -0.00001   0.00032  -0.00017   0.00010   1.90754
   A36        1.91238   0.00002  -0.00008  -0.00009  -0.00018   1.91220
   A37        1.89997   0.00002  -0.00014   0.00061   0.00046   1.90043
   A38        1.91624  -0.00005  -0.00049   0.00012  -0.00040   1.91584
   A39        1.85572  -0.00001  -0.00006  -0.00012  -0.00018   1.85554
   A40        2.29849  -0.00004  -0.00040   0.00045   0.00002   2.29850
   A41        2.15840  -0.00003   0.00019  -0.00015   0.00011   2.15851
   A42        1.82503   0.00008   0.00028  -0.00041  -0.00015   1.82489
   A43        1.91977  -0.00001  -0.00035   0.00045   0.00014   1.91990
   A44        2.23019  -0.00015   0.00022  -0.00062  -0.00038   2.22981
   A45        2.13320   0.00016   0.00007   0.00015   0.00024   2.13344
   A46        1.91270   0.00005  -0.00015   0.00028   0.00014   1.91284
   A47        2.18104   0.00009   0.00036  -0.00015   0.00021   2.18125
   A48        2.18944  -0.00014  -0.00022  -0.00014  -0.00037   2.18907
   A49        1.91566  -0.00011  -0.00008   0.00002  -0.00008   1.91558
   A50        2.16161   0.00011  -0.00041   0.00044   0.00004   2.16165
   A51        2.20591   0.00000   0.00048  -0.00046   0.00003   2.20595
   A52        1.85156   0.00000   0.00028  -0.00031  -0.00001   1.85155
   A53        2.15907  -0.00008  -0.00156   0.00035  -0.00124   2.15783
   A54        2.26569   0.00011   0.00152   0.00015   0.00184   2.26753
   A55        1.94618   0.00004   0.00025  -0.00007   0.00017   1.94636
   A56        1.94609   0.00002  -0.00002   0.00010   0.00008   1.94617
   A57        1.91627   0.00001  -0.00017   0.00019   0.00003   1.91630
   A58        1.89889  -0.00002  -0.00005  -0.00003  -0.00009   1.89880
   A59        1.87715  -0.00004   0.00013  -0.00018  -0.00006   1.87709
   A60        1.87665  -0.00001  -0.00015  -0.00001  -0.00015   1.87650
   A61        1.97050   0.00013   0.00020  -0.00016   0.00009   1.97059
   A62        1.90934  -0.00002  -0.00034   0.00028  -0.00010   1.90924
   A63        1.90932  -0.00002   0.00039  -0.00015   0.00024   1.90956
   A64        1.90790  -0.00005  -0.00061   0.00037  -0.00026   1.90764
   A65        1.90698  -0.00005   0.00040  -0.00031   0.00008   1.90705
   A66        1.85631   0.00001  -0.00004  -0.00003  -0.00006   1.85624
   A67        2.30415   0.00019   0.00011  -0.00014   0.00003   2.30418
   A68        2.15404  -0.00019  -0.00009   0.00013  -0.00002   2.15402
   A69        1.82499   0.00000   0.00000   0.00000  -0.00001   1.82498
   A70        1.91888   0.00001  -0.00014   0.00013  -0.00003   1.91885
   A71        2.23040  -0.00004  -0.00012  -0.00005  -0.00016   2.23024
   A72        2.13378   0.00004   0.00024  -0.00002   0.00023   2.13401
   A73        1.91199   0.00007   0.00013  -0.00009   0.00005   1.91204
   A74        2.18393  -0.00004   0.00010   0.00001   0.00011   2.18404
   A75        2.18726  -0.00003  -0.00022   0.00007  -0.00016   2.18710
   A76        1.91619   0.00010  -0.00002   0.00017   0.00017   1.91636
   A77        2.16121  -0.00005  -0.00007   0.00028   0.00020   2.16141
   A78        2.20578  -0.00005   0.00008  -0.00046  -0.00039   2.20540
   A79        1.85273  -0.00017   0.00003  -0.00020  -0.00019   1.85254
   A80        2.11348  -0.00006  -0.00335  -0.00095  -0.00422   2.10926
   A81        2.31674   0.00024   0.00349   0.00115   0.00454   2.32128
   A82        1.93038  -0.00058  -0.00114  -0.00085  -0.00202   1.92836
   A83        2.19967   0.00043  -0.00043  -0.00323  -0.00368   2.19598
   A84        2.14838   0.00015   0.00279   0.00419   0.00696   2.15533
   A85        1.94268   0.00007   0.00570   0.00208   0.00779   1.95047
   A86        1.91366   0.00007   0.00629   0.00049   0.00676   1.92042
   A87        1.88159  -0.00027  -0.01722  -0.00707  -0.02421   1.85738
   A88        1.95971  -0.00019  -0.00822  -0.00438  -0.01252   1.94719
   A89        1.79926   0.00034   0.00904   0.00540   0.01445   1.81371
   A90        1.96351  -0.00002   0.00399   0.00361   0.00758   1.97109
    D1        3.12590   0.00003  -0.00381   0.00119  -0.00262   3.12328
    D2        1.01920  -0.00004  -0.00223   0.00052  -0.00170   1.01751
    D3       -1.01273  -0.00003  -0.00257   0.00082  -0.00175  -1.01448
    D4        1.03941   0.00006  -0.00398   0.00135  -0.00262   1.03679
    D5       -1.06729   0.00000  -0.00240   0.00068  -0.00170  -1.06899
    D6       -3.09923   0.00001  -0.00274   0.00098  -0.00175  -3.10097
    D7       -1.07506   0.00004  -0.00440   0.00126  -0.00316  -1.07822
    D8        3.10143  -0.00003  -0.00282   0.00059  -0.00224   3.09919
    D9        1.06949  -0.00002  -0.00315   0.00089  -0.00229   1.06720
   D10       -1.79282  -0.00006  -0.01833  -0.00794  -0.02624  -1.81907
   D11        1.28009  -0.00003  -0.02068  -0.00417  -0.02484   1.25525
   D12        0.32491  -0.00004  -0.01925  -0.00746  -0.02670   0.29821
   D13       -2.88536  -0.00001  -0.02160  -0.00369  -0.02530  -2.91066
   D14        2.34982  -0.00004  -0.01900  -0.00771  -0.02669   2.32312
   D15       -0.86045  -0.00001  -0.02135  -0.00394  -0.02529  -0.88575
   D16        3.07690  -0.00006  -0.00201   0.00157  -0.00048   3.07643
   D17       -0.09520   0.00010  -0.00350   0.00488   0.00138  -0.09382
   D18       -0.00545  -0.00007  -0.00004  -0.00164  -0.00171  -0.00716
   D19        3.10564   0.00009  -0.00153   0.00167   0.00015   3.10578
   D20       -3.08497  -0.00012   0.00084  -0.00071   0.00017  -3.08480
   D21        0.05977   0.00003   0.00294  -0.00118   0.00177   0.06154
   D22        0.00387  -0.00009  -0.00107   0.00224   0.00120   0.00506
   D23       -3.13458   0.00007   0.00103   0.00177   0.00280  -3.13178
   D24        0.00508   0.00020   0.00112   0.00045   0.00161   0.00669
   D25       -3.05139   0.00018   0.00859   0.00321   0.01185  -3.03955
   D26       -3.10783   0.00004   0.00254  -0.00267  -0.00014  -3.10798
   D27        0.11888   0.00002   0.01000   0.00008   0.01009   0.12897
   D28       -0.00083   0.00022   0.00184  -0.00207  -0.00023  -0.00106
   D29       -3.14156   0.00015  -0.00106   0.00123   0.00014  -3.14142
   D30        3.13760   0.00007  -0.00026  -0.00160  -0.00184   3.13576
   D31       -0.00313   0.00000  -0.00317   0.00170  -0.00147  -0.00460
   D32       -0.00254  -0.00025  -0.00180   0.00099  -0.00083  -0.00337
   D33        3.05186  -0.00022  -0.00955  -0.00189  -0.01151   3.04035
   D34        3.13817  -0.00019   0.00117  -0.00239  -0.00121   3.13696
   D35       -0.09062  -0.00016  -0.00658  -0.00527  -0.01189  -0.10251
   D36        0.85604   0.00023  -0.00067   0.00653   0.00575   0.86179
   D37        3.03502   0.00010  -0.00265   0.00272   0.00009   3.03511
   D38       -1.10521  -0.00006  -0.00476   0.00297  -0.00180  -1.10701
   D39       -2.18207   0.00020   0.00845   0.00993   0.01830  -2.16376
   D40       -0.00308   0.00007   0.00647   0.00612   0.01264   0.00955
   D41        2.13987  -0.00009   0.00436   0.00637   0.01075   2.15062
   D42       -1.05447  -0.00003  -0.00020  -0.00028  -0.00045  -1.05492
   D43        1.06149   0.00001   0.00013   0.00016   0.00032   1.06181
   D44        3.08842  -0.00001   0.00019  -0.00013   0.00006   3.08848
   D45       -3.13999  -0.00001  -0.00012  -0.00021  -0.00033  -3.14032
   D46       -1.02403   0.00003   0.00022   0.00023   0.00044  -1.02359
   D47        1.00290   0.00002   0.00028  -0.00007   0.00018   1.00308
   D48        1.05683  -0.00002  -0.00017  -0.00030  -0.00046   1.05637
   D49       -3.11039   0.00002   0.00017   0.00014   0.00031  -3.11009
   D50       -1.08347   0.00001   0.00023  -0.00016   0.00005  -1.08341
   D51        1.40088   0.00010  -0.00198  -0.00393  -0.00593   1.39496
   D52       -1.67804   0.00003  -0.00410  -0.00131  -0.00546  -1.68349
   D53       -0.71932   0.00008  -0.00257  -0.00392  -0.00649  -0.72581
   D54        2.48494   0.00001  -0.00469  -0.00131  -0.00602   2.47892
   D55       -2.74417   0.00011  -0.00214  -0.00419  -0.00632  -2.75049
   D56        0.46009   0.00004  -0.00426  -0.00157  -0.00585   0.45425
   D57       -3.09131   0.00003   0.00012  -0.00077  -0.00070  -3.09201
   D58        0.04385  -0.00019   0.00000  -0.00227  -0.00228   0.04157
   D59       -0.00360   0.00008   0.00194  -0.00301  -0.00110  -0.00469
   D60        3.13156  -0.00014   0.00182  -0.00451  -0.00268   3.12888
   D61        3.09089   0.00020   0.00107   0.00309   0.00419   3.09508
   D62       -0.05444   0.00003   0.00051  -0.00025   0.00028  -0.05416
   D63       -0.00237   0.00016  -0.00055   0.00508   0.00455   0.00219
   D64        3.13549  -0.00002  -0.00110   0.00174   0.00064   3.13613
   D65        0.00823  -0.00029  -0.00263  -0.00011  -0.00271   0.00551
   D66        3.03510   0.00000   0.00091   0.00148   0.00247   3.03757
   D67       -3.12735  -0.00008  -0.00250   0.00130  -0.00123  -3.12859
   D68       -0.10048   0.00021   0.00103   0.00288   0.00395  -0.09653
   D69        0.00774  -0.00035  -0.00110  -0.00541  -0.00653   0.00122
   D70       -3.13497  -0.00010   0.00003  -0.00232  -0.00231  -3.13728
   D71       -3.13009  -0.00017  -0.00054  -0.00206  -0.00260  -3.13269
   D72        0.01037   0.00008   0.00058   0.00104   0.00162   0.01200
   D73       -0.00964   0.00039   0.00224   0.00336   0.00559  -0.00404
   D74       -3.02694   0.00009  -0.00136   0.00162   0.00026  -3.02668
   D75        3.13312   0.00012   0.00109   0.00016   0.00124   3.13436
   D76        0.11582  -0.00017  -0.00252  -0.00157  -0.00410   0.11172
   D77       -0.18838  -0.00012  -0.01029  -0.01027  -0.02067  -0.20905
   D78       -2.34130  -0.00013  -0.01673  -0.00923  -0.02604  -2.36734
   D79        1.82435  -0.00021  -0.02288  -0.01463  -0.03748   1.78688
   D80        2.80953   0.00023  -0.00598  -0.00831  -0.01437   2.79516
   D81        0.65661   0.00022  -0.01242  -0.00727  -0.01974   0.63686
   D82       -1.46092   0.00014  -0.01857  -0.01267  -0.03118  -1.49210
   D83       -1.06155  -0.00001   0.00079  -0.00007   0.00072  -1.06083
   D84        3.09294  -0.00002   0.00168  -0.00063   0.00106   3.09399
   D85        1.06595  -0.00001   0.00171  -0.00067   0.00105   1.06701
   D86        1.06493   0.00000   0.00090  -0.00010   0.00078   1.06571
   D87       -1.06377   0.00000   0.00179  -0.00066   0.00112  -1.06266
   D88       -3.09075   0.00001   0.00182  -0.00070   0.00111  -3.08964
   D89       -3.14025   0.00000   0.00058   0.00008   0.00066  -3.13958
   D90        1.01424   0.00000   0.00147  -0.00048   0.00100   1.01524
   D91       -1.01274   0.00001   0.00150  -0.00052   0.00100  -1.01175
   D92        0.01460   0.00006  -0.00528   0.00266  -0.00260   0.01201
   D93       -3.13104   0.00005  -0.00147  -0.00171  -0.00315  -3.13420
   D94        2.14411   0.00008  -0.00603   0.00317  -0.00285   2.14127
   D95       -1.00153   0.00007  -0.00222  -0.00120  -0.00340  -1.00494
   D96       -2.11422   0.00003  -0.00620   0.00317  -0.00302  -2.11724
   D97        1.02332   0.00002  -0.00239  -0.00120  -0.00358   1.01974
   D98        3.13627   0.00013   0.00152   0.00373   0.00528   3.14155
   D99        0.01162   0.00004   0.00250  -0.00019   0.00233   0.01395
   D100      -0.00182   0.00014  -0.00176   0.00750   0.00576   0.00394
   D101      -3.12648   0.00005  -0.00078   0.00359   0.00281  -3.12367
   D102      -3.13752  -0.00006  -0.00167  -0.00124  -0.00294  -3.14046
   D103       0.00547  -0.00003  -0.00360   0.00096  -0.00264   0.00283
   D104       0.00096  -0.00006   0.00126  -0.00460  -0.00337  -0.00240
   D105      -3.13923  -0.00004  -0.00067  -0.00239  -0.00307   3.14088
   D106       0.00203  -0.00016   0.00164  -0.00772  -0.00610  -0.00407
   D107      -3.11918  -0.00022  -0.00523  -0.00790  -0.01312  -3.13230
   D108       3.12780  -0.00008   0.00072  -0.00407  -0.00335   3.12445
   D109       0.00658  -0.00014  -0.00616  -0.00424  -0.01037  -0.00378
   D110       0.00028  -0.00004  -0.00028  -0.00009  -0.00035  -0.00007
   D111      -3.13856   0.00000  -0.00083   0.00239   0.00159  -3.13698
   D112       3.14048  -0.00006   0.00166  -0.00230  -0.00065   3.13983
   D113       0.00163  -0.00002   0.00110   0.00018   0.00129   0.00292
   D114      -0.00139   0.00012  -0.00082   0.00468   0.00387   0.00248
   D115       3.11644   0.00018   0.00703   0.00485   0.01194   3.12839
   D116       3.13737   0.00008  -0.00024   0.00212   0.00187   3.13924
   D117      -0.02798   0.00014   0.00761   0.00229   0.00995  -0.01804
   D118      -1.05377  -0.00010  -0.00304  -0.00583  -0.00880  -1.06257
   D119       1.11533  -0.00009   0.00316  -0.00589  -0.00270   1.11264
   D120       3.13580   0.00020   0.01181   0.00042   0.01225  -3.13514
   D121       2.11448  -0.00017  -0.01192  -0.00603  -0.01791   2.09657
   D122      -1.99961  -0.00015  -0.00572  -0.00609  -0.01180  -2.01141
   D123       0.02085   0.00014   0.00293   0.00022   0.00314   0.02400
   D124      -0.84101   0.00029   0.03661   0.02585   0.06236  -0.77865
   D125      -2.89716   0.00016   0.03308   0.02392   0.05719  -2.83997
   D126       1.27108   0.00018   0.03527   0.02393   0.05911   1.33019
   D127       2.18586   0.00013   0.05151   0.02715   0.07856   2.26441
   D128       0.12970   0.00000   0.04799   0.02522   0.07339   0.20309
   D129      -1.98524   0.00002   0.05017   0.02522   0.07531  -1.90993
         Item               Value     Threshold  Converged?
 Maximum Force            0.001037     0.000450     NO 
 RMS     Force            0.000182     0.000300     YES
 Maximum Displacement     0.134888     0.001800     NO 
 RMS     Displacement     0.027429     0.001200     NO 
 Predicted change in Energy=-4.360447D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384220   -2.648153    3.075852
      2          6           0       -3.228444   -3.096896    1.597173
      3          6           0       -1.967558   -2.578039    0.965594
      4          6           0       -1.739740   -1.555006    0.059802
      5          7           0       -0.689367   -3.057421    1.285862
      6          6           0        0.249852   -2.342402    0.602750
      7          7           0       -0.353512   -1.406588   -0.160797
      8          6           0       -2.046012    4.208515    2.700644
      9          6           0       -2.400254    4.262597    1.189797
     10          6           0       -1.420030    3.507066    0.333455
     11          6           0       -1.287112    2.156032    0.058358
     12          7           0       -0.343333    4.109490   -0.331198
     13          6           0        0.390614    3.154672   -0.972638
     14          7           0       -0.157888    1.938787   -0.761336
     15          6           0        5.226609    0.279540    2.435483
     16          6           0        5.711606    0.053556    0.987679
     17          6           0        4.581696   -0.019665   -0.003969
     18          6           0        3.209024    0.089838    0.144797
     19          7           0        4.772250   -0.228035   -1.379349
     20          6           0        3.562930   -0.243393   -2.010652
     21          7           0        2.574927   -0.053695   -1.110730
     22          1           0       -4.323997   -3.034828    3.483861
     23          1           0       -3.401911   -1.555632    3.158933
     24          1           0       -2.570444   -3.027085    3.706693
     25          1           0       -4.081150   -2.734863    1.013166
     26          1           0       -3.255561   -4.193196    1.539536
     27          1           0       -2.474986   -0.951969   -0.449340
     28          1           0       -0.496436   -3.821648    1.924385
     29          1           0        1.311812   -2.515581    0.674919
     30          1           0       -2.041325    3.176304    3.069466
     31          1           0       -2.788726    4.770642    3.276662
     32          1           0       -1.061995    4.649108    2.900367
     33          1           0       -3.401164    3.843374    1.037348
     34          1           0       -2.450835    5.308865    0.861366
     35          1           0       -1.914962    1.348845    0.397445
     36          1           0       -0.147372    5.104854   -0.337765
     37          1           0        1.274762    3.365616   -1.552841
     38          1           0        4.677211    1.223966    2.532978
     39          1           0        4.582844   -0.540678    2.776662
     40          1           0        6.086139    0.326528    3.111205
     41          1           0        6.297961   -0.875577    0.939858
     42          1           0        6.394628    0.865868    0.700124
     43          1           0        2.655135    0.270320    1.052249
     44          1           0        5.672143   -0.349930   -1.832481
     45          1           0        3.441272   -0.391772   -3.072254
     46          8           0       -0.114872   -0.181790   -3.169487
     47          1           0       -0.176025   -1.033467   -3.645180
     48          1           0       -0.489416    0.540626   -3.711577
     49         12           0        0.533649    0.068671   -1.278704
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553102   0.000000
     3  C    2.542643   1.502643   0.000000
     4  C    3.604974   2.637645   1.385264   0.000000
     5  N    3.260950   2.558395   1.402195   2.205393   0.000000
     6  C    4.406382   3.695495   2.259224   2.207547   1.363829
     7  N    4.604625   3.769991   2.290459   1.411496   2.220557
     8  C    6.996104   7.482300   7.005274   6.347127   7.525684
     9  C    7.230757   7.417141   6.857973   5.963025   7.517914
    10  C    7.018939   6.962733   6.142303   5.079534   6.673338
    11  C    6.048414   5.807751   4.868009   3.738539   5.389263
    12  N    8.156024   7.998405   7.003059   5.847166   7.355219
    13  C    8.019502   7.667047   6.494744   5.271187   6.697558
    14  N    6.795090   6.352085   5.163227   3.922131   5.425457
    15  C    9.117447   9.142812   7.879237   7.585476   6.888811
    16  C    9.715645   9.498490   8.117595   7.679257   7.123170
    17  C    8.935886   8.545834   7.097750   6.505528   6.218982
    18  C    7.717418   7.328415   5.881180   5.215650   5.138553
    19  N    9.603843   9.005618   7.513075   6.799855   6.703584
    20  C    8.939703   8.202539   6.700367   5.841697   6.071886
    21  N    7.731114   7.090340   5.596214   4.715977   5.041988
    22  H    1.095066   2.182586   3.478955   4.537889   4.247616
    23  H    1.095818   2.201064   2.813080   3.516736   3.622383
    24  H    1.097171   2.210862   2.842311   4.019565   3.065908
    25  H    2.178968   1.095098   2.119936   2.789833   3.417982
    26  H    2.182653   1.098149   2.144083   3.383396   2.817744
    27  H    4.016308   3.058861   2.214414   1.078641   3.260720
    28  H    3.322990   2.845382   2.151753   3.187498   1.014384
    29  H    5.275867   4.669305   3.292820   3.257767   2.161380
    30  H    5.977266   6.552094   6.127330   5.615543   6.623319
    31  H    7.445365   8.056810   7.747158   7.173728   8.345607
    32  H    7.659866   8.148153   7.536249   6.857053   7.882643
    33  H    6.804095   6.964954   6.579888   5.732227   7.418664
    34  H    8.311997   8.473659   7.902384   6.947005   8.560240
    35  H    5.030763   4.788444   3.968121   2.928662   4.659029
    36  H    9.068577   8.972497   8.002417   6.859113   8.339824
    37  H    8.904849   8.483249   7.223725   5.991691   7.291876
    38  H    8.959615   9.057867   7.814403   7.417314   6.977517
    39  H    8.246519   8.303112   7.094968   6.955952   6.029319
    40  H    9.926615  10.038605   8.826222   8.607881   7.790409
    41  H   10.072196   9.804015   8.439067   8.114232   7.328228
    42  H   10.659189  10.445655   9.047493   8.511087   8.119007
    43  H    7.006160   6.800852   5.430466   4.861244   4.723784
    44  H   10.554206   9.926167   8.435563   7.743962   7.584417
    45  H    9.459271   8.579415   7.095029   6.164883   6.569707
    46  O    7.468322   6.396344   5.125754   3.867069   5.333801
    47  H    7.620498   6.407595   5.182136   4.055133   5.354913
    48  H    8.038494   6.994045   5.812651   4.492024   6.161195
    49  Mg   6.457011   5.696036   4.277615   3.097778   4.224361
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350111   0.000000
     8  C    7.251666   6.525471   0.000000
     9  C    7.140988   6.176804   1.552762   0.000000
    10  C    6.089113   5.052300   2.547050   1.504988   0.000000
    11  C    4.784823   3.689430   3.430785   2.637585   1.385149
    12  N    6.546071   5.518719   3.478647   2.562771   1.401412
    13  C    5.720095   4.692323   4.532187   3.700347   2.260197
    14  N    4.511714   3.404475   4.549943   3.772959   2.291521
    15  C    5.916215   6.381336   8.270318   8.693993   7.682008
    16  C    5.976583   6.343238   8.965410   9.141070   7.950784
    17  C    4.952583   5.128783   8.313780   8.277105   6.969390
    18  C    3.857747   3.876124   7.149213   7.068801   5.756837
    19  N    5.371345   5.398823   9.100440   8.843704   7.431622
    20  C    4.712982   4.484808   8.571816   8.130584   6.662632
    21  N    3.685128   3.362803   7.351604   6.976764   5.542956
    22  H    5.449803   5.630227   7.633391   7.887707   7.820132
    23  H    4.526418   4.509497   5.939182   6.223552   6.127160
    24  H    4.249391   4.743235   7.324007   7.713831   7.442937
    25  H    4.368072   4.127686   7.429662   7.198685   6.819476
    26  H    4.073196   4.367861   8.567376   8.506133   8.007361
    27  H    3.234956   2.188741   6.061106   5.466631   4.648515
    28  H    2.119394   3.193889   8.215064   8.337815   7.556066
    29  H    1.078405   2.168315   7.784087   7.745207   6.622071
    30  H    6.464541   5.855442   1.096135   2.200458   2.825096
    31  H    8.184019   7.476935   1.095175   2.182665   3.483163
    32  H    7.475373   6.822325   1.096495   2.205987   2.832223
    33  H    7.196015   6.187555   2.176308   1.095814   2.129193
    34  H    8.118035   7.109211   2.181191   1.097771   2.141899
    35  H    4.284143   3.215925   3.674181   3.058313   2.215167
    36  H    7.516913   6.517107   3.693262   2.849267   2.150145
    37  H    6.186961   5.230965   5.461699   4.672514   3.292419
    38  H    6.003854   6.283662   7.357810   7.818435   6.872175
    39  H    5.171743   5.809137   8.154897   8.622833   7.641203
    40  H    6.890412   7.428242   9.020547   9.550043   8.612449
    41  H    6.232563   6.762803   9.928255  10.105556   8.896216
    42  H    6.932586   7.172352   9.296223   9.440737   8.257073
    43  H    3.579630   3.651774   6.350383   6.443148   5.253585
    44  H    6.269093   6.341890  10.044827   9.776153   8.358625
    45  H    5.243641   4.889460   9.197786   8.599515   7.101552
    46  O    4.362458   3.257191   7.580402   6.631659   5.251827
    47  H    4.465377   3.508796   8.440658   7.508162   6.163889
    48  H    5.241354   4.051932   7.549368   6.444209   5.101773
    49  Mg   3.071431   2.052598   6.295090   5.682455   4.270652
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204195   0.000000
    13  C    2.207940   1.364478   0.000000
    14  N    1.412176   2.220667   1.350511   0.000000
    15  C    7.183349   7.303923   6.577881   6.478083   0.000000
    16  C    7.366553   7.406236   6.463182   6.408129   1.543512
    17  C    6.259429   6.435287   5.346017   5.183898   2.540938
    18  C    4.948926   5.385482   4.311068   3.946617   3.058411
    19  N    6.668332   6.788368   5.550392   5.420638   3.875180
    20  C    5.793182   6.084986   4.763183   4.490789   4.775920
    21  N    4.600544   5.143542   3.883801   3.400050   4.440506
    22  H    6.921110   9.024503   8.966485   7.753387  10.163573
    23  H    5.278483   7.323218   7.323940   6.172776   8.851136
    24  H    6.466992   8.496782   8.299284   7.102366   8.564098
    25  H    5.713069   7.913518   7.656809   6.354829   9.886557
    26  H    6.810387   8.995294   8.578856   7.245054   9.630955
    27  H    3.365779   5.493293   5.034879   3.717896   8.315851
    28  H    6.311884   8.247063   7.605829   6.364772   7.059335
    29  H    5.381312   6.902416   5.976188   4.905532   5.122297
    30  H    3.267501   3.913889   4.717350   4.444528   7.849588
    31  H    4.410046   4.408370   5.547622   5.589825   9.226222
    32  H    3.787231   3.354203   4.398133   4.644494   7.671752
    33  H    2.876588   3.360664   4.346485   4.169119   9.438970
    34  H    3.455348   2.702272   4.009732   4.387276   9.312094
    35  H    1.077369   3.259156   3.233236   2.185889   7.503269
    36  H    3.186138   1.014491   2.120307   3.194293   7.736551
    37  H    3.259181   2.159628   1.078356   2.171361   6.406847
    38  H    6.524235   6.460311   5.864459   5.894206   1.096942
    39  H    7.008410   7.453193   6.729610   6.414025   1.097085
    40  H    8.187295   8.215781   7.557458   7.522222   1.094349
    41  H    8.215901   8.400790   7.402520   7.245185   2.172323
    42  H    7.815723   7.548830   6.639650   6.798713   2.172446
    43  H    4.481634   5.063987   4.188998   3.739782   2.919915
    44  H    7.634550   7.637162   6.396571   6.354120   4.337079
    45  H    6.216885   6.488296   5.127589   4.870914   5.828658
    46  O    4.154340   5.150064   4.026616   3.209031   7.756283
    47  H    5.012346   6.120497   5.000408   4.141398   8.239351
    48  H    4.178309   4.917834   3.887091   3.281567   8.398063
    49  Mg   3.075708   4.242061   3.104438   2.059909   5.988616
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505133   0.000000
    18  C    2.640962   1.385045   0.000000
    19  N    2.562129   1.404065   2.206296   0.000000
    20  C    3.700672   2.261573   2.209583   1.364270   0.000000
    21  N    3.775391   2.291986   1.413871   2.220536   1.349813
    22  H   10.792700  10.028337   8.812451  10.689744  10.009267
    23  H    9.505789   8.723596   7.449635   9.443275   8.772435
    24  H    9.245309   8.600389   7.470245   9.360430   8.834889
    25  H   10.182043   9.135194   7.866362   9.507419   8.589696
    26  H    9.937280   9.012400   7.879120   9.417438   8.642720
    27  H    8.372359   7.131921   5.809159   7.342440   6.276640
    28  H    7.377968   6.630313   5.674248   7.182462   6.690806
    29  H    5.104553   4.169247   3.266290   4.628986   4.176442
    30  H    8.613555   7.970233   6.756191   8.820787   8.301181
    31  H    9.987291   9.382574   8.227485  10.189876   9.666425
    32  H    8.405899   7.879331   6.828009   8.725875   8.333343
    33  H    9.869537   8.929359   7.653774   9.445713   8.630792
    34  H    9.708742   8.865581   7.732122   9.372887   8.674182
    35  H    7.758266   6.651354   5.282439   7.096643   6.192048
    36  H    7.848569   6.981132   6.053812   7.329890   6.720762
    37  H    6.091763   4.979452   4.165821   5.017653   4.297703
    38  H    2.197221   2.826985   3.024107   4.174163   4.902993
    39  H    2.197198   2.829022   3.035069   4.172056   4.903772
    40  H    2.173511   3.476710   4.139250   4.711573   5.738015
    41  H    1.099721   2.137513   3.332519   2.850584   4.072538
    42  H    1.099572   2.136970   3.325460   2.855336   4.073976
    43  H    3.064828   2.216151   1.078348   3.262392   3.235638
    44  H    2.849151   2.154438   3.189041   1.014886   2.119404
    45  H    4.672878   3.294450   3.261182   2.159685   1.078803
    46  O    7.161373   5.666086   4.701760   5.204872   3.856543
    47  H    7.570284   6.076357   5.204258   5.501648   4.156403
    48  H    7.795699   6.306858   5.362210   5.806484   4.464229
    49  Mg   5.652252   4.244930   3.030583   4.250165   3.132040
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.808665   0.000000
    23  H    7.497229   1.773088   0.000000
    24  H    7.650062   1.767672   1.776670   0.000000
    25  H    7.483513   2.500657   2.540919   3.102050   0.000000
    26  H    7.625875   2.502753   3.098485   2.554558   1.756530
    27  H    5.171649   4.819463   3.774022   4.646271   2.810232
    28  H    5.730852   4.207289   3.885965   2.847711   3.855074
    29  H    3.293157   6.318396   5.413966   4.952293   5.408007
    30  H    7.015462   6.630269   4.924471   6.258439   6.582640
    31  H    8.443471   7.957722   6.357011   7.812626   7.945211
    32  H    7.171643   8.368034   6.636329   7.864447   8.197552
    33  H    7.450842   7.358445   5.800896   7.417460   6.613333
    34  H    7.609500   8.944463   7.301005   8.808987   8.208687
    35  H    4.939718   5.877585   4.274672   5.525355   4.663493
    36  H    5.883793   9.914810   8.196402   9.399859   8.874728
    37  H    3.684777   9.883327   8.263823   9.127702   8.513873
    38  H    4.396433  10.003163   8.566809   8.483958   9.730933
    39  H    4.402352   9.276461   8.058076   7.629987   9.109839
    40  H    5.504354  10.945708   9.673051   9.302567  10.823477
    41  H    4.329132  11.133747   9.973680   9.535878  10.544585
    42  H    4.326073  11.741105  10.386606  10.225803  11.081751
    43  H    2.188583   8.095989   6.667836   6.725001   7.376327
    44  H    3.193967  11.635935  10.426236  10.285419  10.436107
    45  H    2.170812  10.500847   9.327992   9.436086   8.875110
    46  O    3.389676   8.373983   7.262298   7.836286   6.304295
    47  H    3.866668   8.487305   7.548176   7.984848   6.312285
    48  H    4.062982   8.902933   7.751183   8.490581   6.778833
    49  Mg   2.051829   7.477330   6.149766   6.638771   5.865906
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.882072   0.000000
    28  H    2.810503   4.217142   0.000000
    29  H    4.941948   4.248374   2.556705   0.000000
    30  H    7.623948   5.441755   7.257356   7.026730   0.000000
    31  H    9.142534   6.835920   8.995037   8.756285   1.772978
    32  H    9.211402   6.677510   8.545531   7.868948   1.776748
    33  H    8.053562   5.105229   8.244807   7.923371   2.534492
    34  H    9.560160   6.396606   9.397657   8.684137   3.096970
    35  H    5.815135   2.514840   5.574743   5.042108   3.239640
    36  H    9.981925   6.489633   9.215292   7.824690   4.349205
    37  H    9.339286   5.824076   8.178326   6.289099   5.691924
    38  H    9.657196   8.048779   7.252257   5.363068   7.016992
    39  H    8.735672   7.771050   6.106572   4.360873   7.601401
    40  H   10.495971   9.359749   7.870591   6.066899   8.612702
    41  H   10.130942   8.882584   7.470774   5.255615   9.512973
    42  H   10.928170   9.126656   8.423680   6.104904   9.061854
    43  H    7.422719   5.483329   5.238056   3.115789   5.879680
    44  H   10.288104   8.285604   8.013628   5.476274   9.795968
    45  H    8.975912   6.495814   7.227447   4.804838   8.972779
    46  O    6.937593   3.682731   6.272295   4.718205   7.342516
    47  H    6.807989   3.937671   6.236719   4.803496   8.141743
    48  H    7.591760   4.100306   7.126959   5.641469   7.438935
    49  Mg   6.361140   3.283509   5.143485   3.331747   5.932491
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771431   0.000000
    33  H    2.499887   3.097057   0.000000
    34  H    2.497501   2.553759   1.755493   0.000000
    35  H    4.556539   4.228936   2.973373   4.022951   0.000000
    36  H    4.489157   3.395547   3.750924   2.604895   4.215745
    37  H    6.466076   5.190265   5.366714   4.846100   4.247978
    38  H    8.298927   6.693658   8.623129   8.383897   6.930573
    39  H    9.099459   7.668988   9.273053   9.346558   7.173036
    40  H    9.926770   8.356134  10.328505  10.137326   8.510419
    41  H   10.950266   9.409288  10.786614  10.714239   8.526099
    42  H   10.306299   8.646109  10.243867   9.899921   8.329116
    43  H    7.405169   6.033770   7.031763   7.175953   4.741073
    44  H   11.131483   9.630101  10.399260  10.259705   8.088422
    45  H   10.284558   9.020094   9.035719   9.093270   6.614968
    46  O    8.557389   7.815225   6.685739   7.200818   4.278571
    47  H    9.403499   8.713254   7.490739   8.106103   5.004212
    48  H    8.486185   7.805464   6.476010   6.891666   4.423738
    49  Mg   7.341530   6.402430   5.924123   6.398959   3.231720
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554178   0.000000
    38  H    6.824885   5.732124   0.000000
    39  H    7.996664   6.704263   1.783888   0.000000
    40  H    8.578138   7.357903   1.767716   1.767445   0.000000
    41  H    8.884830   7.030917   3.094017   2.535278   2.490918
    42  H    7.864095   6.126796   2.537145   3.094017   2.489852
    43  H    5.758377   4.274667   2.681565   2.710605   4.001781
    44  H    8.115146   5.763718   4.745974   4.739954   5.006897
    45  H    7.111167   4.595688   5.962950   5.961139   6.763611
    46  O    5.997358   4.138685   7.580126   7.586437   8.840702
    47  H    6.972719   5.082775   8.174322   8.008104   9.311982
    48  H    5.686104   3.969009   8.133600   8.306280   9.478086
    49  Mg   5.168394   3.390316   5.747411   5.763096   7.082933
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760525   0.000000
    43  H    3.820457   3.802956   0.000000
    44  H    2.890297   2.900731   4.220037   0.000000
    45  H    4.948917   4.953263   4.250635   2.552562   0.000000
    46  O    7.648038   7.644938   5.069555   5.941834   3.563665
    47  H    7.934733   8.103248   5.637478   6.160695   3.718179
    48  H    8.349250   8.182845   5.714482   6.502992   4.090038
    49  Mg   6.248273   6.237176   3.158276   5.185172   3.447187
                   46         47         48         49
    46  O    0.000000
    47  H    0.977435   0.000000
    48  H    0.977768   1.606361   0.000000
    49  Mg   2.014539   2.705283   2.681096   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.428604   -3.079569   -1.673779
      2          6           0        3.950875   -3.393423   -0.229688
      3          6           0        2.578654   -2.851614    0.055602
      4          6           0        2.150321   -1.755453    0.786299
      5          7           0        1.405852   -3.391988   -0.490917
      6          6           0        0.334841   -2.641709   -0.103560
      7          7           0        0.748964   -1.623703    0.680639
      8          6           0        3.005649    3.744871   -2.263433
      9          6           0        3.015522    3.947880   -0.724030
     10          6           0        1.873567    3.249394   -0.036246
     11          6           0        1.689791    1.926609    0.331317
     12          7           0        0.673177    3.882283    0.313712
     13          6           0       -0.179943    2.972007    0.866329
     14          7           0        0.407948    1.756606    0.898961
     15          6           0       -4.124423   -0.332301   -3.231371
     16          6           0       -4.917442   -0.435935   -1.911216
     17          6           0       -4.035392   -0.387337   -0.692590
     18          6           0       -2.664505   -0.256068   -0.544978
     19          7           0       -4.525331   -0.472410    0.620468
     20          6           0       -3.486186   -0.397493    1.501262
     21          7           0       -2.324098   -0.266046    0.827266
     22          1           0        5.437443   -3.477544   -1.825533
     23          1           0        4.458734   -1.999345   -1.855513
     24          1           0        3.777037   -3.536516   -2.429056
     25          1           0        4.650879   -2.956611    0.490333
     26          1           0        3.970100   -4.478587   -0.062413
     27          1           0        2.751180   -1.088770    1.384603
     28          1           0        1.363308   -4.216849   -1.079789
     29          1           0       -0.683734   -2.848652   -0.391026
     30          1           0        3.088170    2.683182   -2.523275
     31          1           0        3.854797    4.270565   -2.712879
     32          1           0        2.088256    4.139088   -2.716515
     33          1           0        3.959768    3.571001   -0.315166
     34          1           0        2.986641    5.021026   -0.494630
     35          1           0        2.381328    1.108264    0.218125
     36          1           0        0.475585    4.868489    0.181244
     37          1           0       -1.171857    3.212469    1.214374
     38          1           0       -3.571898    0.613143   -3.295675
     39          1           0       -3.416837   -1.163394   -3.341834
     40          1           0       -4.812809   -0.370661   -4.081226
     41          1           0       -5.495058   -1.371726   -1.904743
     42          1           0       -5.651367    0.381293   -1.860697
     43          1           0       -1.923986   -0.145890   -1.321075
     44          1           0       -5.502708   -0.575420    0.873684
     45          1           0       -3.602378   -0.443706    2.572793
     46          8           0       -0.157582   -0.132311    3.430769
     47          1           0       -0.199181   -0.934390    3.987830
     48          1           0        0.083656    0.646775    3.970083
     49         12           0       -0.371634   -0.075092    1.428451
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020412      0.1559173      0.1177841
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1767.2707079675 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12300 LenP2D=   47539.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.57D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985   -0.002738   -0.000152   -0.004788 Ang=  -0.63 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400634203     A.U. after   10 cycles
            NFock= 10  Conv=0.42D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12300 LenP2D=   47539.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000254545   -0.000036583   -0.000075734
      3        6          -0.000599895    0.000485459   -0.000364284
      4        6          -0.000314491   -0.000581092   -0.000165565
      5        7           0.000554873    0.000335240    0.000308625
      6        6          -0.000041419   -0.000621919    0.000474083
      7        7           0.000379932    0.000567751   -0.000336919
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000045825   -0.000058309   -0.000218585
     10        6          -0.000045066   -0.000341006    0.000782835
     11        6          -0.000466854    0.000118395   -0.000968340
     12        7           0.000390046   -0.000162433   -0.000382904
     13        6          -0.000211096    0.001131900   -0.000261256
     14        7           0.000522325   -0.001319821    0.001193301
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000006980   -0.000016363    0.000075209
     17        6          -0.000078180    0.000339711    0.000084702
     18        6           0.000128477   -0.000459507    0.000086690
     19        7          -0.000188037   -0.000210854   -0.000128870
     20        6           0.000333650   -0.000501872    0.000124662
     21        7          -0.000403126    0.000788729   -0.000154877
     22        1          -0.000022974    0.000032708   -0.000032075
     23        1          -0.000043704    0.000249726    0.000041134
     24        1           0.000167393   -0.000057867    0.000090785
     25        1          -0.000202060    0.000006900   -0.000070849
     26        1           0.000036950   -0.000218480   -0.000045769
     27        1          -0.000065150    0.000232480   -0.000019246
     28        1           0.000055057   -0.000056396    0.000101603
     29        1           0.000165076   -0.000162580   -0.000206161
     30        1          -0.000012775   -0.000163594    0.000056450
     31        1          -0.000041654    0.000009271    0.000006413
     32        1           0.000125201    0.000059932    0.000016800
     33        1          -0.000132363   -0.000088191    0.000008078
     34        1          -0.000058359    0.000121881   -0.000125160
     35        1          -0.000130715   -0.000179635    0.000322742
     36        1           0.000091573    0.000183881   -0.000065270
     37        1           0.000262740   -0.000017006   -0.000111981
     38        1           0.000022023    0.000008928    0.000025394
     39        1          -0.000006560    0.000006970    0.000013102
     40        1           0.000007757    0.000021998    0.000021434
     41        1           0.000016491    0.000031353   -0.000070729
     42        1          -0.000000862    0.000047446    0.000021966
     43        1           0.000004978    0.000074206    0.000019891
     44        1           0.000014006   -0.000033523    0.000008302
     45        1          -0.000004285    0.000098589   -0.000021225
     46        8           0.000749739    0.000247447   -0.000196313
     47        1          -0.000550291   -0.000230702   -0.000202129
     48        1          -0.000157243   -0.000158179   -0.000276420
     49       12          -0.000480760    0.000599071    0.000460116
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001319821 RMS     0.000314324

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000860861 RMS     0.000145282
 Search for a local minimum.
 Step number  18 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18
 DE= -8.06D-05 DEPred=-4.36D-05 R= 1.85D+00
 TightC=F SS=  1.41D+00  RLast= 2.01D-01 DXNew= 3.4847D+00 6.0353D-01
 Trust test= 1.85D+00 RLast= 2.01D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00090   0.00174   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00415   0.00732   0.00816   0.00939   0.01072
     Eigenvalues ---    0.01429   0.01440   0.01462   0.01579   0.01738
     Eigenvalues ---    0.01818   0.01849   0.01868   0.01907   0.01931
     Eigenvalues ---    0.01983   0.02105   0.02150   0.02237   0.02271
     Eigenvalues ---    0.02297   0.02332   0.02550   0.03262   0.03562
     Eigenvalues ---    0.03976   0.04047   0.04274   0.05254   0.05303
     Eigenvalues ---    0.05310   0.05353   0.05358   0.05369   0.05541
     Eigenvalues ---    0.05553   0.05573   0.05773   0.06471   0.06882
     Eigenvalues ---    0.08123   0.09422   0.09436   0.09447   0.09557
     Eigenvalues ---    0.12149   0.12303   0.12844   0.12885   0.12899
     Eigenvalues ---    0.13362   0.13674   0.15978   0.15991   0.15994
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16005   0.16013   0.16029   0.16049   0.16114
     Eigenvalues ---    0.16466   0.17614   0.18253   0.19785   0.22063
     Eigenvalues ---    0.22440   0.22757   0.22779   0.23098   0.23426
     Eigenvalues ---    0.23590   0.23999   0.24690   0.24836   0.25468
     Eigenvalues ---    0.26009   0.27420   0.27749   0.28017   0.31822
     Eigenvalues ---    0.31953   0.32215   0.33711   0.33720   0.33771
     Eigenvalues ---    0.33805   0.33879   0.33966   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34111   0.34127   0.34224   0.34238
     Eigenvalues ---    0.34308   0.34679   0.35746   0.36129   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37075   0.39257   0.39341
     Eigenvalues ---    0.40332   0.42772   0.43010   0.43206   0.45420
     Eigenvalues ---    0.45447   0.45523   0.45578   0.45639   0.46560
     Eigenvalues ---    0.49476   0.49534   0.50037   0.51292   0.53333
     Eigenvalues ---    0.54359   0.54869   0.581441000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-1.43483337D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12512    0.92402   -1.57334    0.17317    0.35102
 Iteration  1 RMS(Cart)=  0.02002885 RMS(Int)=  0.00030739
 Iteration  2 RMS(Cart)=  0.00035192 RMS(Int)=  0.00003997
 Iteration  3 RMS(Cart)=  0.00000028 RMS(Int)=  0.00003997
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00010   0.00005   0.00000   0.00000  -6.39525
    Y1       -5.00428   0.00017   0.00006   0.00000   0.00000  -5.00428
    Z1        5.81252  -0.00013  -0.00001   0.00000   0.00000   5.81252
    X8       -3.86640  -0.00003  -0.00005   0.00000   0.00000  -3.86640
    Y8        7.95294  -0.00012  -0.00003   0.00000   0.00000   7.95294
    Z8        5.10348  -0.00013   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00001   0.00000   0.00000   0.00000   9.87686
   Y15        0.52825   0.00008  -0.00003   0.00000   0.00000   0.52825
   Z15        4.60240   0.00010   0.00000   0.00000   0.00000   4.60240
    R1        2.93494   0.00023   0.00074  -0.00007   0.00066   2.93560
    R2        2.06938   0.00000   0.00016  -0.00014  -0.00004   2.06934
    R3        2.07080   0.00025   0.00055   0.00014   0.00075   2.07155
    R4        2.07335   0.00020   0.00075  -0.00008   0.00068   2.07403
    R5        2.83958   0.00001   0.00006  -0.00019  -0.00012   2.83946
    R6        2.06944   0.00020   0.00059  -0.00005   0.00054   2.06997
    R7        2.07520   0.00022   0.00058   0.00012   0.00070   2.07590
    R8        2.61777  -0.00007   0.00021  -0.00022  -0.00001   2.61776
    R9        2.64976   0.00057   0.00017   0.00043   0.00060   2.65036
   R10        2.66734   0.00041   0.00064   0.00024   0.00088   2.66822
   R11        2.03834   0.00018   0.00046   0.00001   0.00046   2.03880
   R12        2.57726  -0.00030   0.00022  -0.00049  -0.00028   2.57698
   R13        1.91691   0.00012   0.00021   0.00001   0.00023   1.91714
   R14        2.55134   0.00054   0.00068   0.00018   0.00086   2.55220
   R15        2.03789   0.00017   0.00052  -0.00001   0.00050   2.03839
   R16        3.87885  -0.00020  -0.00151  -0.00056  -0.00207   3.87678
   R17        2.93429   0.00022   0.00042   0.00008   0.00050   2.93479
   R18        2.07139   0.00017   0.00044   0.00008   0.00057   2.07197
   R19        2.06958   0.00004   0.00017  -0.00005   0.00010   2.06968
   R20        2.07208   0.00014   0.00061  -0.00017   0.00041   2.07248
   R21        2.84402  -0.00004   0.00013   0.00004   0.00021   2.84423
   R22        2.07079   0.00015   0.00055  -0.00001   0.00053   2.07132
   R23        2.07449   0.00016   0.00051  -0.00001   0.00050   2.07499
   R24        2.61755   0.00005   0.00019  -0.00014   0.00006   2.61762
   R25        2.64828   0.00058   0.00085   0.00017   0.00102   2.64931
   R26        2.66863   0.00007   0.00040  -0.00013   0.00029   2.66891
   R27        2.03593   0.00031   0.00100  -0.00008   0.00092   2.03685
   R28        2.57849  -0.00034   0.00014  -0.00035  -0.00019   2.57830
   R29        1.91711   0.00020   0.00039   0.00001   0.00040   1.91751
   R30        2.55210   0.00086   0.00084   0.00025   0.00109   2.55319
   R31        2.03780   0.00027   0.00075  -0.00006   0.00069   2.03849
   R32        3.89266  -0.00055  -0.00310  -0.00240  -0.00547   3.88720
   R33        2.91681  -0.00005  -0.00019  -0.00004  -0.00025   2.91656
   R34        2.07292   0.00000  -0.00003   0.00003   0.00000   2.07292
   R35        2.07319   0.00000  -0.00002   0.00004   0.00005   2.07324
   R36        2.06802   0.00002   0.00009  -0.00002   0.00005   2.06807
   R37        2.84429   0.00003  -0.00008   0.00012   0.00006   2.84435
   R38        2.07817  -0.00001   0.00014  -0.00010   0.00003   2.07821
   R39        2.07789   0.00003  -0.00003   0.00008   0.00005   2.07794
   R40        2.61736  -0.00004  -0.00006  -0.00002  -0.00002   2.61733
   R41        2.65330   0.00006  -0.00016   0.00024   0.00005   2.65334
   R42        2.67183   0.00016   0.00042   0.00018   0.00065   2.67248
   R43        2.03778   0.00003   0.00015  -0.00004   0.00012   2.03790
   R44        2.57810  -0.00020  -0.00013  -0.00020  -0.00036   2.57773
   R45        1.91786   0.00001   0.00002   0.00002   0.00004   1.91789
   R46        2.55078   0.00016  -0.00001   0.00008   0.00007   2.55085
   R47        2.03864   0.00001   0.00001   0.00002   0.00003   2.03867
   R48        3.87740  -0.00015  -0.00136  -0.00088  -0.00220   3.87520
   R49        1.84708   0.00033   0.00062   0.00012   0.00074   1.84782
   R50        1.84771   0.00010   0.00083  -0.00028   0.00055   1.84827
   R51        3.80693   0.00064  -0.01085   0.00478  -0.00607   3.80086
    A1        1.91642  -0.00003  -0.00004  -0.00010  -0.00011   1.91632
    A2        1.94107   0.00004   0.00006   0.00022   0.00025   1.94132
    A3        1.95329  -0.00002   0.00031  -0.00010   0.00022   1.95351
    A4        1.88593  -0.00003  -0.00023  -0.00007  -0.00030   1.88563
    A5        1.87585   0.00004  -0.00033   0.00011  -0.00018   1.87566
    A6        1.88885   0.00000   0.00020  -0.00006   0.00009   1.88894
    A7        1.96553   0.00000  -0.00072   0.00034  -0.00036   1.96518
    A8        1.91147  -0.00002   0.00027  -0.00006   0.00020   1.91167
    A9        1.91340   0.00003   0.00003   0.00003   0.00004   1.91344
   A10        1.89134   0.00007  -0.00007   0.00024   0.00017   1.89151
   A11        1.92130  -0.00007   0.00061  -0.00047   0.00015   1.92145
   A12        1.85753  -0.00001  -0.00008  -0.00011  -0.00018   1.85734
   A13        2.30209   0.00039  -0.00097   0.00156   0.00059   2.30269
   A14        2.15418  -0.00043   0.00061  -0.00127  -0.00066   2.15353
   A15        1.82546   0.00004   0.00030  -0.00019   0.00011   1.82557
   A16        1.91916  -0.00008  -0.00042   0.00025  -0.00015   1.91901
   A17        2.22613   0.00012   0.00048   0.00030   0.00078   2.22691
   A18        2.13753  -0.00004  -0.00006  -0.00044  -0.00050   2.13703
   A19        1.91147   0.00009   0.00019   0.00000   0.00019   1.91166
   A20        2.18306  -0.00002   0.00055  -0.00016   0.00039   2.18345
   A21        2.18865  -0.00008  -0.00077   0.00016  -0.00061   2.18805
   A22        1.91654  -0.00006  -0.00037   0.00028  -0.00008   1.91646
   A23        2.16573   0.00007  -0.00026   0.00022  -0.00005   2.16568
   A24        2.20092  -0.00001   0.00063  -0.00049   0.00013   2.20105
   A25        1.85212   0.00001   0.00029  -0.00036  -0.00009   1.85203
   A26        2.19588   0.00003  -0.00204   0.00073  -0.00135   2.19454
   A27        2.23069  -0.00004   0.00123  -0.00074   0.00043   2.23113
   A28        1.94031   0.00000   0.00005  -0.00001   0.00001   1.94033
   A29        1.91683  -0.00002  -0.00026   0.00018  -0.00007   1.91676
   A30        1.94762   0.00000   0.00033  -0.00041  -0.00006   1.94756
   A31        1.88522   0.00000  -0.00021   0.00011  -0.00012   1.88511
   A32        1.88942   0.00001  -0.00012   0.00014   0.00001   1.88944
   A33        1.88237   0.00002   0.00019   0.00000   0.00022   1.88259
   A34        1.96879   0.00001  -0.00025   0.00050   0.00034   1.96913
   A35        1.90754   0.00001   0.00044  -0.00040   0.00003   1.90758
   A36        1.91220   0.00002   0.00014  -0.00003   0.00006   1.91226
   A37        1.90043  -0.00001   0.00017   0.00000   0.00015   1.90057
   A38        1.91584  -0.00003  -0.00032  -0.00002  -0.00037   1.91548
   A39        1.85554  -0.00001  -0.00017  -0.00009  -0.00025   1.85529
   A40        2.29850   0.00000  -0.00033   0.00044   0.00012   2.29862
   A41        2.15851  -0.00009  -0.00003   0.00021   0.00017   2.15869
   A42        1.82489   0.00010   0.00049  -0.00051  -0.00004   1.82485
   A43        1.91990  -0.00007  -0.00058   0.00061   0.00005   1.91995
   A44        2.22981  -0.00009  -0.00014  -0.00057  -0.00070   2.22911
   A45        2.13344   0.00015   0.00064  -0.00006   0.00059   2.13403
   A46        1.91284   0.00002  -0.00013   0.00025   0.00014   1.91297
   A47        2.18125   0.00007   0.00064  -0.00022   0.00041   2.18166
   A48        2.18907  -0.00009  -0.00052  -0.00002  -0.00055   2.18852
   A49        1.91558  -0.00008  -0.00033   0.00011  -0.00021   1.91538
   A50        2.16165   0.00011  -0.00007   0.00055   0.00048   2.16213
   A51        2.20595  -0.00003   0.00038  -0.00066  -0.00028   2.20567
   A52        1.85155   0.00003   0.00056  -0.00047   0.00008   1.85163
   A53        2.15783  -0.00002  -0.00163   0.00046  -0.00115   2.15668
   A54        2.26753   0.00001   0.00158   0.00063   0.00224   2.26977
   A55        1.94636   0.00002   0.00035  -0.00019   0.00016   1.94651
   A56        1.94617   0.00002   0.00001   0.00022   0.00022   1.94639
   A57        1.91630   0.00001  -0.00015   0.00020   0.00007   1.91637
   A58        1.89880  -0.00001  -0.00004  -0.00004  -0.00011   1.89869
   A59        1.87709  -0.00003  -0.00008  -0.00021  -0.00028   1.87681
   A60        1.87650  -0.00001  -0.00011   0.00002  -0.00009   1.87641
   A61        1.97059   0.00007   0.00010   0.00014   0.00032   1.97091
   A62        1.90924   0.00001   0.00005  -0.00002   0.00000   1.90924
   A63        1.90956  -0.00003   0.00020   0.00000   0.00018   1.90974
   A64        1.90764  -0.00006  -0.00058   0.00005  -0.00055   1.90709
   A65        1.90705  -0.00001   0.00027  -0.00010   0.00015   1.90721
   A66        1.85624   0.00000  -0.00004  -0.00009  -0.00013   1.85612
   A67        2.30418   0.00012   0.00022   0.00012   0.00042   2.30460
   A68        2.15402  -0.00011  -0.00015  -0.00015  -0.00038   2.15364
   A69        1.82498   0.00000  -0.00006   0.00004  -0.00003   1.82495
   A70        1.91885   0.00001   0.00000   0.00002   0.00002   1.91887
   A71        2.23024  -0.00002  -0.00037   0.00014  -0.00022   2.23002
   A72        2.13401   0.00001   0.00032  -0.00019   0.00014   2.13415
   A73        1.91204   0.00005   0.00019  -0.00012   0.00008   1.91212
   A74        2.18404  -0.00003  -0.00001   0.00003   0.00001   2.18405
   A75        2.18710  -0.00001  -0.00017   0.00009  -0.00009   2.18701
   A76        1.91636   0.00005   0.00001   0.00022   0.00027   1.91664
   A77        2.16141  -0.00001   0.00012   0.00012   0.00022   2.16163
   A78        2.20540  -0.00003  -0.00012  -0.00034  -0.00049   2.20491
   A79        1.85254  -0.00010  -0.00014  -0.00015  -0.00033   1.85221
   A80        2.10926   0.00006  -0.00149  -0.00165  -0.00306   2.10620
   A81        2.32128   0.00004   0.00177   0.00192   0.00350   2.32478
   A82        1.92836  -0.00036  -0.00279  -0.00044  -0.00306   1.92530
   A83        2.19598   0.00009  -0.00021  -0.00359  -0.00362   2.19236
   A84        2.15533   0.00025   0.00261   0.00439   0.00718   2.16251
   A85        1.95047  -0.00008   0.00588  -0.00051   0.00549   1.95596
   A86        1.92042  -0.00009   0.00355   0.00088   0.00440   1.92481
   A87        1.85738   0.00002  -0.01436  -0.00529  -0.01965   1.83773
   A88        1.94719   0.00002  -0.00742  -0.00223  -0.00961   1.93758
   A89        1.81371   0.00025   0.00887   0.00573   0.01460   1.82831
   A90        1.97109  -0.00010   0.00351   0.00149   0.00494   1.97603
    D1        3.12328   0.00004  -0.00111   0.00021  -0.00091   3.12237
    D2        1.01751  -0.00004  -0.00073  -0.00027  -0.00103   1.01648
    D3       -1.01448  -0.00003  -0.00081  -0.00012  -0.00095  -1.01542
    D4        1.03679   0.00006  -0.00084   0.00023  -0.00063   1.03615
    D5       -1.06899  -0.00001  -0.00046  -0.00025  -0.00075  -1.06974
    D6       -3.10097   0.00000  -0.00053  -0.00011  -0.00066  -3.10164
    D7       -1.07822   0.00005  -0.00135   0.00022  -0.00108  -1.07930
    D8        3.09919  -0.00003  -0.00098  -0.00026  -0.00120   3.09799
    D9        1.06720  -0.00001  -0.00105  -0.00011  -0.00111   1.06610
   D10       -1.81907  -0.00002  -0.01325  -0.00859  -0.02185  -1.84091
   D11        1.25525  -0.00002  -0.01447  -0.00619  -0.02067   1.23458
   D12        0.29821   0.00000  -0.01342  -0.00828  -0.02171   0.27651
   D13       -2.91066   0.00001  -0.01465  -0.00589  -0.02053  -2.93119
   D14        2.32312  -0.00001  -0.01322  -0.00853  -0.02175   2.30137
   D15       -0.88575   0.00000  -0.01445  -0.00613  -0.02058  -0.90632
   D16        3.07643   0.00001  -0.00036  -0.00015  -0.00051   3.07592
   D17       -0.09382   0.00011   0.00091   0.00398   0.00489  -0.08893
   D18       -0.00716   0.00002   0.00068  -0.00217  -0.00150  -0.00865
   D19        3.10578   0.00012   0.00195   0.00196   0.00390   3.10968
   D20       -3.08480  -0.00016  -0.00147  -0.00092  -0.00239  -3.08719
   D21        0.06154  -0.00001   0.00260  -0.00113   0.00146   0.06301
   D22        0.00506  -0.00014  -0.00246   0.00099  -0.00146   0.00360
   D23       -3.13178   0.00001   0.00161   0.00078   0.00239  -3.12938
   D24        0.00669   0.00011   0.00133   0.00257   0.00389   0.01058
   D25       -3.03955   0.00009   0.00741   0.00660   0.01398  -3.02557
   D26       -3.10798   0.00001   0.00013  -0.00133  -0.00119  -3.10917
   D27        0.12897  -0.00001   0.00622   0.00270   0.00889   0.13786
   D28       -0.00106   0.00021   0.00344   0.00059   0.00403   0.00297
   D29       -3.14142   0.00016   0.00205   0.00124   0.00329  -3.13813
   D30        3.13576   0.00006  -0.00064   0.00080   0.00016   3.13593
   D31       -0.00460   0.00001  -0.00203   0.00146  -0.00058  -0.00517
   D32       -0.00337  -0.00019  -0.00289  -0.00190  -0.00478  -0.00815
   D33        3.04035  -0.00017  -0.00933  -0.00593  -0.01528   3.02506
   D34        3.13696  -0.00014  -0.00147  -0.00257  -0.00403   3.13294
   D35       -0.10251  -0.00012  -0.00790  -0.00660  -0.01452  -0.11703
   D36        0.86179   0.00020   0.00378   0.00329   0.00702   0.86882
   D37        3.03511   0.00010   0.00108   0.00069   0.00177   3.03687
   D38       -1.10701  -0.00007  -0.00164  -0.00029  -0.00187  -1.10888
   D39       -2.16376   0.00018   0.01128   0.00814   0.01936  -2.14440
   D40        0.00955   0.00008   0.00857   0.00554   0.01411   0.02366
   D41        2.15062  -0.00009   0.00585   0.00457   0.01047   2.16109
   D42       -1.05492  -0.00001  -0.00175   0.00216   0.00040  -1.05452
   D43        1.06181  -0.00001  -0.00139   0.00222   0.00083   1.06265
   D44        3.08848   0.00000  -0.00127   0.00187   0.00059   3.08907
   D45       -3.14032   0.00000  -0.00136   0.00191   0.00058  -3.13975
   D46       -1.02359   0.00001  -0.00100   0.00197   0.00101  -1.02258
   D47        1.00308   0.00001  -0.00087   0.00162   0.00077   1.00385
   D48        1.05637   0.00000  -0.00164   0.00206   0.00038   1.05675
   D49       -3.11009   0.00000  -0.00128   0.00211   0.00082  -3.10927
   D50       -1.08341   0.00001  -0.00116   0.00176   0.00057  -1.08284
   D51        1.39496   0.00013  -0.00567   0.00845   0.00280   1.39776
   D52       -1.68349   0.00001  -0.00875   0.00511  -0.00363  -1.68713
   D53       -0.72581   0.00011  -0.00619   0.00862   0.00243  -0.72338
   D54        2.47892  -0.00001  -0.00927   0.00529  -0.00400   2.47492
   D55       -2.75049   0.00015  -0.00590   0.00874   0.00285  -2.74763
   D56        0.45425   0.00002  -0.00898   0.00540  -0.00358   0.45067
   D57       -3.09201   0.00007   0.00075  -0.00110  -0.00040  -3.09241
   D58        0.04157  -0.00013  -0.00307  -0.00367  -0.00675   0.03482
   D59       -0.00469   0.00017   0.00339   0.00178   0.00514   0.00044
   D60        3.12888  -0.00003  -0.00043  -0.00079  -0.00121   3.12767
   D61        3.09508  -0.00001   0.00146   0.00070   0.00219   3.09727
   D62       -0.05416   0.00002   0.00025   0.00167   0.00193  -0.05223
   D63        0.00219  -0.00010  -0.00090  -0.00189  -0.00277  -0.00059
   D64        3.13613  -0.00008  -0.00211  -0.00093  -0.00304   3.13310
   D65        0.00551  -0.00018  -0.00464  -0.00104  -0.00565  -0.00014
   D66        3.03757   0.00000   0.00069   0.00441   0.00514   3.04271
   D67       -3.12859   0.00001  -0.00105   0.00136   0.00029  -3.12829
   D68       -0.09653   0.00019   0.00428   0.00681   0.01109  -0.08544
   D69        0.00122  -0.00001  -0.00202   0.00133  -0.00069   0.00053
   D70       -3.13728   0.00003  -0.00003   0.00057   0.00050  -3.13678
   D71       -3.13269  -0.00003  -0.00081   0.00036  -0.00043  -3.13312
   D72        0.01200   0.00001   0.00118  -0.00040   0.00077   0.01276
   D73       -0.00404   0.00011   0.00400  -0.00019   0.00381  -0.00024
   D74       -3.02668  -0.00008  -0.00150  -0.00608  -0.00764  -3.03432
   D75        3.13436   0.00007   0.00197   0.00061   0.00258   3.13693
   D76        0.11172  -0.00013  -0.00354  -0.00528  -0.00887   0.10285
   D77       -0.20905  -0.00018  -0.00781  -0.01046  -0.01835  -0.22740
   D78       -2.36734  -0.00001  -0.01132  -0.00958  -0.02099  -2.38833
   D79        1.78688  -0.00005  -0.01711  -0.01372  -0.03076   1.75612
   D80        2.79516   0.00005  -0.00125  -0.00371  -0.00502   2.79014
   D81        0.63686   0.00022  -0.00476  -0.00283  -0.00766   0.62921
   D82       -1.49210   0.00018  -0.01055  -0.00697  -0.01742  -1.50953
   D83       -1.06083  -0.00002   0.00001  -0.00080  -0.00077  -1.06160
   D84        3.09399  -0.00001   0.00065  -0.00095  -0.00029   3.09371
   D85        1.06701  -0.00001   0.00057  -0.00083  -0.00023   1.06677
   D86        1.06571  -0.00001   0.00021  -0.00084  -0.00065   1.06506
   D87       -1.06266   0.00000   0.00085  -0.00099  -0.00016  -1.06281
   D88       -3.08964   0.00001   0.00077  -0.00087  -0.00011  -3.08975
   D89       -3.13958   0.00000  -0.00001  -0.00055  -0.00057  -3.14015
   D90        1.01524   0.00001   0.00063  -0.00070  -0.00008   1.01516
   D91       -1.01175   0.00001   0.00054  -0.00058  -0.00003  -1.01178
   D92        0.01201   0.00001  -0.00187   0.00281   0.00095   0.01295
   D93       -3.13420   0.00008   0.00107   0.00446   0.00553  -3.12867
   D94        2.14127   0.00003  -0.00216   0.00292   0.00077   2.14204
   D95       -1.00494   0.00010   0.00078   0.00457   0.00536  -0.99958
   D96       -2.11724   0.00000  -0.00238   0.00278   0.00039  -2.11684
   D97        1.01974   0.00007   0.00055   0.00443   0.00498   1.02472
   D98        3.14155  -0.00009   0.00073  -0.00075   0.00000   3.14156
   D99        0.01395   0.00004   0.00321   0.00128   0.00451   0.01846
   D100       0.00394  -0.00014  -0.00180  -0.00217  -0.00395  -0.00001
   D101      -3.12367  -0.00001   0.00068  -0.00014   0.00056  -3.12311
   D102      -3.14046   0.00004  -0.00091  -0.00031  -0.00124   3.14149
   D103       0.00283   0.00001  -0.00274   0.00066  -0.00208   0.00075
   D104      -0.00240   0.00009   0.00134   0.00096   0.00228  -0.00012
   D105       3.14088   0.00006  -0.00049   0.00193   0.00144  -3.14086
   D106      -0.00407   0.00015   0.00162   0.00261   0.00421   0.00014
   D107      -3.13230   0.00002  -0.00410  -0.00533  -0.00938   3.14150
   D108       3.12445   0.00002  -0.00071   0.00071  -0.00001   3.12444
   D109      -0.00378  -0.00011  -0.00643  -0.00723  -0.01360  -0.01739
   D110      -0.00007   0.00000  -0.00038   0.00065   0.00028   0.00022
   D111      -3.13698  -0.00006  -0.00169   0.00128  -0.00038  -3.13736
   D112       3.13983   0.00003   0.00146  -0.00032   0.00113   3.14096
   D113       0.00292  -0.00002   0.00015   0.00031   0.00047   0.00339
   D114       0.00248  -0.00008  -0.00074  -0.00196  -0.00269  -0.00022
   D115       3.12839   0.00007   0.00587   0.00731   0.01326  -3.14153
   D116       3.13924  -0.00003   0.00061  -0.00260  -0.00201   3.13723
   D117      -0.01804   0.00012   0.00722   0.00667   0.01395  -0.00409
   D118      -1.06257   0.00004   0.00151  -0.00936  -0.00789  -1.07046
   D119       1.11264  -0.00012   0.00640  -0.01097  -0.00449   1.10815
   D120      -3.13514   0.00014   0.01496  -0.00423   0.01077  -3.12437
   D121       2.09657  -0.00013  -0.00593  -0.01975  -0.02574   2.07083
   D122      -2.01141  -0.00029  -0.00104  -0.02136  -0.02234  -2.03375
   D123       0.02400  -0.00003   0.00753  -0.01462  -0.00708   0.01691
   D124      -0.77865   0.00029   0.05100   0.01130   0.06221  -0.71643
   D125      -2.83997   0.00026   0.04630   0.01153   0.05800  -2.78197
   D126       1.33019   0.00013   0.04780   0.00974   0.05747   1.38766
   D127       2.26441   0.00003   0.05313   0.01626   0.06930   2.33371
   D128       0.20309  -0.00001   0.04844   0.01649   0.06508   0.26817
   D129      -1.90993  -0.00013   0.04993   0.01470   0.06456  -1.84538
         Item               Value     Threshold  Converged?
 Maximum Force            0.000861     0.000450     NO 
 RMS     Force            0.000146     0.000300     YES
 Maximum Displacement     0.109265     0.001800     NO 
 RMS     Displacement     0.020040     0.001200     NO 
 Predicted change in Energy=-4.413898D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384220   -2.648153    3.075852
      2          6           0       -3.239055   -3.084301    1.591965
      3          6           0       -1.975688   -2.571624    0.960456
      4          6           0       -1.743253   -1.556723    0.046734
      5          7           0       -0.699114   -3.050587    1.289071
      6          6           0        0.243581   -2.344501    0.601765
      7          7           0       -0.355487   -1.411281   -0.169105
      8          6           0       -2.046012    4.208515    2.700644
      9          6           0       -2.380594    4.272709    1.185447
     10          6           0       -1.396325    3.512730    0.337527
     11          6           0       -1.273339    2.162250    0.055022
     12          7           0       -0.308188    4.109625   -0.314503
     13          6           0        0.424494    3.151905   -0.952844
     14          7           0       -0.135309    1.938922   -0.751009
     15          6           0        5.226609    0.279540    2.435483
     16          6           0        5.711272    0.041616    0.989624
     17          6           0        4.582096   -0.029151   -0.003085
     18          6           0        3.210085    0.092098    0.142520
     19          7           0        4.772963   -0.253345   -1.375956
     20          6           0        3.564846   -0.263458   -2.009249
     21          7           0        2.576873   -0.054740   -1.113457
     22          1           0       -4.326496   -3.028717    3.483792
     23          1           0       -3.390157   -1.555988    3.169811
     24          1           0       -2.572009   -3.042027    3.700151
     25          1           0       -4.090788   -2.708411    1.014797
     26          1           0       -3.277217   -4.180046    1.523919
     27          1           0       -2.475324   -0.954053   -0.467907
     28          1           0       -0.509313   -3.811025    1.933221
     29          1           0        1.305027   -2.521327    0.676584
     30          1           0       -2.054549    3.174284    3.064605
     31          1           0       -2.791502    4.773963    3.269890
     32          1           0       -1.060801    4.640034    2.914944
     33          1           0       -3.383507    3.863246    1.018313
     34          1           0       -2.417772    5.321121    0.861195
     35          1           0       -1.911460    1.358735    0.385078
     36          1           0       -0.104152    5.103602   -0.315474
     37          1           0        1.316397    3.357927   -1.523552
     38          1           0        4.684718    1.228860    2.527282
     39          1           0        4.575949   -0.533524    2.780765
     40          1           0        6.085754    0.323581    3.111936
     41          1           0        6.290423   -0.892328    0.947679
     42          1           0        6.400979    0.846849    0.698052
     43          1           0        2.656506    0.286682    1.047316
     44          1           0        5.672465   -0.387850   -1.826331
     45          1           0        3.443438   -0.421109   -3.069559
     46          8           0       -0.126142   -0.205370   -3.156429
     47          1           0       -0.233845   -1.068767   -3.602621
     48          1           0       -0.456642    0.515929   -3.728355
     49         12           0        0.536378    0.067165   -1.277008
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553453   0.000000
     3  C    2.542581   1.502577   0.000000
     4  C    3.613799   2.637926   1.385257   0.000000
     5  N    3.250282   2.558160   1.402510   2.205732   0.000000
     6  C    4.401619   3.695478   2.259514   2.208204   1.363679
     7  N    4.607909   3.770322   2.290711   1.411961   2.220739
     8  C    6.996104   7.472462   7.000249   6.353965   7.516730
     9  C    7.244255   7.418074   6.859990   5.973705   7.514571
    10  C    7.028985   6.963482   6.143538   5.089624   6.668482
    11  C    6.059803   5.809693   4.870592   3.748553   5.387604
    12  N    8.162355   7.998574   7.003225   5.856399   7.347986
    13  C    8.023551   7.667328   6.494642   5.279154   6.690260
    14  N    6.800114   6.352601   5.163442   3.929556   5.419871
    15  C    9.117447   9.148466   7.885298   7.593218   6.893345
    16  C    9.711600   9.499607   8.119066   7.682035   7.123513
    17  C    8.933153   8.546844   7.099093   6.507381   6.220123
    18  C    7.719992   7.333608   5.886992   5.221431   5.145181
    19  N    9.596527   9.000850   7.508497   6.795874   6.698549
    20  C    8.935018   8.198717   6.696588   5.837424   6.068637
    21  N    7.733740   7.093841   5.600146   4.718632   5.047706
    22  H    1.095046   2.182802   3.478858   4.544587   4.239714
    23  H    1.096215   2.201856   2.813093   3.530708   3.607315
    24  H    1.097531   2.211603   2.843028   4.029940   3.053050
    25  H    2.179636   1.095384   2.120214   2.788270   3.419906
    26  H    2.183264   1.098519   2.144409   3.378897   2.824437
    27  H    4.031661   3.060117   2.215037   1.078886   3.261494
    28  H    3.304991   2.845360   2.152357   3.187995   1.014505
    29  H    5.268929   4.669426   3.293358   3.258708   2.161443
    30  H    5.972347   6.537707   6.119569   5.620221   6.613527
    31  H    7.448273   8.047860   7.743170   7.180887   8.338184
    32  H    7.651264   8.133906   7.527620   6.862374   7.868922
    33  H    6.828747   6.972687   6.587325   5.745474   7.421614
    34  H    8.327547   8.477007   7.905739   6.958668   8.557005
    35  H    5.046230   4.791624   3.972771   2.939841   4.661449
    36  H    9.074671   8.972608   8.002483   6.868608   8.331827
    37  H    8.906364   8.482977   7.222721   5.998420   7.283006
    38  H    8.968831   9.069970   7.826854   7.431783   6.988024
    39  H    8.241543   8.306263   7.098685   6.960903   6.032168
    40  H    9.925368  10.043707   8.831644   8.615356   7.793734
    41  H   10.060357   9.799531   8.434975   8.111293   7.323132
    42  H   10.659226  10.449081   9.051153   8.516448   8.121000
    43  H    7.015596   6.813061   5.443774   4.874134   4.738775
    44  H   10.543430   9.918205   8.427888   7.737410   7.575811
    45  H    9.452128   8.571938   7.087501   6.156514   6.562968
    46  O    7.444702   6.365981   5.095951   3.834248   5.309051
    47  H    7.551246   6.330671   5.110212   3.979222   5.298371
    48  H    8.054772   7.000663   5.815963   4.494725   6.160632
    49  Mg   6.456890   5.693561   4.275503   3.096130   4.222745
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350565   0.000000
     8  C    7.251865   6.532644   0.000000
     9  C    7.142440   6.184142   1.553025   0.000000
    10  C    6.088207   5.058251   2.547652   1.505099   0.000000
    11  C    4.786521   3.696323   3.432716   2.637786   1.385182
    12  N    6.542151   5.523023   3.481512   2.563458   1.401952
    13  C    5.714895   4.695240   4.535173   3.700947   2.260671
    14  N    4.507912   3.407484   4.551455   3.773292   2.291711
    15  C    5.922726   6.387688   8.270318   8.682023   7.662779
    16  C    5.978263   6.345008   8.970289   9.133389   7.936737
    17  C    4.954736   5.130066   8.318640   8.270288   6.957187
    18  C    3.866273   3.882082   7.149506   7.058393   5.740885
    19  N    5.366527   5.394284   9.111820   8.844169   7.428287
    20  C    4.709452   4.480250   8.582736   8.132106   6.661844
    21  N    3.691781   3.366116   7.354847   6.970528   5.533398
    22  H    5.446084   5.632820   7.628332   7.898085   7.827861
    23  H    4.518923   4.514258   5.937705   6.239442   6.139145
    24  H    4.244300   4.747994   7.337986   7.737295   7.460182
    25  H    4.369186   4.127547   7.407229   7.189570   6.813326
    26  H    4.076225   4.366795   8.559702   8.506913   8.007751
    27  H    3.235737   2.189075   6.072571   5.482846   4.665309
    28  H    2.119036   3.194090   8.201426   8.331123   7.547874
    29  H    1.078671   2.169031   7.785695   7.746074   6.619826
    30  H    6.465600   5.862688   1.096437   2.200926   2.825732
    31  H    8.185545   7.484524   1.095230   2.182888   3.483674
    32  H    7.472345   6.828414   1.096711   2.206341   2.833103
    33  H    7.201765   6.196733   2.176772   1.096097   2.129607
    34  H    8.118612   7.116162   2.181666   1.098038   2.141929
    35  H    4.290119   3.225083   3.674397   3.058091   2.215246
    36  H    7.512422   6.521372   3.697157   2.850498   2.151045
    37  H    6.179449   5.232118   5.465631   4.673676   3.293394
    38  H    6.016662   6.296389   7.362820   7.809236   6.854938
    39  H    5.176590   5.813024   8.145165   8.604557   7.616406
    40  H    6.895694   7.434014   9.021501   9.538659   8.593574
    41  H    6.228383   6.759042   9.929131  10.095578   8.880480
    42  H    6.935960   7.176416   9.309287   9.438755   8.248324
    43  H    3.597755   3.665359   6.342550   6.424941   5.228443
    44  H    6.260744   6.334825  10.059570   9.779743   8.358504
    45  H    5.236138   4.881076   9.212096   8.605600   7.106801
    46  O    4.340116   3.229694   7.581134   6.632318   5.257886
    47  H    4.419536   3.452701   8.418123   7.487689   6.153554
    48  H    5.236632   4.048781   7.582434   6.477688   5.137627
    49  Mg   3.071099   2.051505   6.296128   5.679702   4.267784
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204617   0.000000
    13  C    2.208585   1.364379   0.000000
    14  N    1.412329   2.220895   1.351090   0.000000
    15  C    7.173598   7.270897   6.541525   6.454258   0.000000
    16  C    7.359032   7.381283   6.434057   6.388434   1.543378
    17  C    6.252338   6.414150   5.320415   5.165909   2.541122
    18  C    4.939056   5.359817   4.280393   3.924388   3.059278
    19  N    6.666375   6.780876   5.539307   5.411813   3.875155
    20  C    5.792521   6.082467   4.758414   4.486067   4.776186
    21  N    4.593965   5.128727   3.865372   3.385556   4.441601
    22  H    6.929962   9.029384   8.969712   7.757385  10.163923
    23  H    5.292271   7.330631   7.328855   6.179099   8.840649
    24  H    6.485215   8.508141   8.306274   7.110569   8.570335
    25  H    5.708110   7.909533   7.655239   6.353077   9.887370
    26  H    6.811601   8.995197   8.578725   7.244905   9.645409
    27  H    3.380764   5.510068   5.050049   3.731638   8.322932
    28  H    6.308041   8.235861   7.594982   6.356639   7.062988
    29  H    5.382397   6.895958   5.967908   4.899633   5.130048
    30  H    3.269877   3.917016   4.720811   4.446180   7.860700
    31  H    4.411490   4.410903   5.550242   5.591104   9.229635
    32  H    3.789953   3.358138   4.402319   4.646693   7.666506
    33  H    2.876479   3.360758   4.346532   4.169450   9.433208
    34  H    3.455157   2.701913   4.009328   4.387267   9.291527
    35  H    1.077855   3.259952   3.234528   2.186783   7.504722
    36  H    3.186819   1.014703   2.120101   3.194661   7.697814
    37  H    3.260103   2.160122   1.078724   2.172061   6.359259
    38  H    6.517801   6.426792   5.827425   5.872312   1.096941
    39  H    6.993643   7.415815   6.690052   6.386108   1.097111
    40  H    8.178122   8.182732   7.521417   7.498887   1.094376
    41  H    8.205960   8.375817   7.374072   7.224373   2.172220
    42  H    7.812741   7.528871   6.614916   6.783471   2.172476
    43  H    4.466104   5.025819   4.146326   3.709192   2.921043
    44  H    7.634572   7.634206   6.390152   6.348262   4.336733
    45  H    6.219705   6.495581   5.134290   4.873689   5.828902
    46  O    4.151518   5.169997   4.053429   3.222440   7.756066
    47  H    4.989826   6.134573   5.026808   4.145792   8.251860
    48  H    4.206103   4.958938   3.927879   3.315531   8.387378
    49  Mg   3.072256   4.240423   3.103743   2.057016   5.985479
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505163   0.000000
    18  C    2.641224   1.385033   0.000000
    19  N    2.561912   1.404089   2.206283   0.000000
    20  C    3.700467   2.261502   2.209613   1.364078   0.000000
    21  N    3.775803   2.292270   1.414213   2.220621   1.349851
    22  H   10.789096  10.025903   8.814966  10.682695  10.004670
    23  H    9.494291   8.715236   7.446065   9.433844   8.767290
    24  H    9.244920   8.600733   7.477439   9.353728   8.830554
    25  H   10.180553   9.134191   7.868066   9.503111   8.586698
    26  H    9.944889   9.018341   7.889522   9.414545   8.639257
    27  H    8.374730   7.132930   5.812997   7.338474   6.271866
    28  H    7.377594   6.631313   5.681100   7.177059   6.687830
    29  H    5.107021   4.172778   3.277874   4.624202   4.173542
    30  H    8.627116   7.982342   6.764232   8.836410   8.315027
    31  H    9.994592   9.388941   8.229177  10.201903   9.677194
    32  H    8.409118   7.884064   6.827190   8.740124   8.347965
    33  H    9.865124   8.924396   7.646178   9.444937   8.629915
    34  H    9.693865   8.852714   7.715695   9.369427   8.672871
    35  H    7.759273   6.651554   5.281423   7.097996   6.193080
    36  H    7.819599   6.957274   6.025703   7.321731   6.718315
    37  H    6.052181   4.944583   4.126438   5.001091   4.290204
    38  H    2.197214   2.827699   3.025534   4.176120   4.905226
    39  H    2.197255   2.829179   3.036004   4.170808   4.903009
    40  H    2.173465   3.476890   4.140107   4.711416   5.738130
    41  H    1.099740   2.137150   3.332545   2.847853   4.070341
    42  H    1.099596   2.137125   3.325668   2.856987   4.075036
    43  H    3.065123   2.216076   1.078410   3.262402   3.235789
    44  H    2.848780   2.154482   3.189050   1.014906   2.119196
    45  H    4.672703   3.294455   3.261179   2.159646   1.078819
    46  O    7.164228   5.669404   4.701273   5.212832   3.865590
    47  H    7.593819   6.101701   5.218654   5.539953   4.197310
    48  H    7.779939   6.289962   5.348663   5.785700   4.442424
    49  Mg   5.649584   4.242640   3.027275   4.249843   3.133226
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.811114   0.000000
    23  H    7.497039   1.773201   0.000000
    24  H    7.655436   1.767827   1.777340   0.000000
    25  H    7.485261   2.500818   2.542252   3.103082   0.000000
    26  H    7.631794   2.503527   3.099580   2.555071   1.756933
    27  H    5.172059   4.831872   3.798978   4.662798   2.808185
    28  H    5.737288   4.193704   3.861814   2.822785   3.858267
    29  H    3.302407   6.312836   5.403037   4.944137   5.409640
    30  H    7.023737   6.619266   4.916340   6.270104   6.553936
    31  H    8.446866   7.955110   6.358985   7.830900   7.922090
    32  H    7.176461   8.354525   6.624315   7.868568   8.172578
    33  H    7.444541   7.380174   5.830702   7.452086   6.609609
    34  H    7.599053   8.957735   7.319144   8.833215   8.203411
    35  H    4.938487   5.889326   4.293821   5.549121   4.657005
    36  H    5.867978   9.919537   8.203364   9.410995   8.870763
    37  H    3.661047   9.884581   8.265947   9.130509   8.513596
    38  H    4.398366  10.012185   8.565736   8.501541   9.736489
    39  H    4.403465   9.272203   8.040873   7.630935   9.108299
    40  H    5.505390  10.944913   9.660695   9.307534  10.823723
    41  H    4.329006  11.122724   9.954495   9.525756  10.539080
    42  H    4.326455  11.741340  10.380249  10.229882  11.082300
    43  H    2.189030   8.104973   6.668025   6.742047   7.382249
    44  H    3.194032  11.625437  10.414274  10.274143  10.429675
    45  H    2.170598  10.493707   9.322860   9.427820   8.870078
    46  O    3.391565   8.349059   7.245639   7.812911   6.275568
    47  H    3.889001   8.414775   7.487692   7.917781   6.235783
    48  H    4.045437   8.919380   7.777085   8.503912   6.789762
    49  Mg   2.050666   7.476445   6.150326   6.640878   5.862325
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.875234   0.000000
    28  H    2.822232   4.218163   0.000000
    29  H    4.946340   4.249383   2.556225   0.000000
    30  H    7.612805   5.449666   7.243088   7.030603   0.000000
    31  H    9.135569   6.846989   8.983156   8.759454   1.773193
    32  H    9.200069   6.688674   8.525744   7.867178   1.777177
    33  H    8.059869   5.122501   8.245755   7.928550   2.535371
    34  H    9.562950   6.414641   9.390822   8.683161   3.097717
    35  H    5.817246   2.528737   5.575767   5.048331   3.239840
    36  H    9.981875   6.506987   9.202791   7.817256   4.353304
    37  H    9.338598   5.838211   8.165560   6.277447   5.696332
    38  H    9.677573   8.062411   7.261633   5.376923   7.034993
    39  H    8.749228   7.775034   6.109029   4.367822   7.602100
    40  H   10.510456   9.366946   7.872690   6.072874   8.625155
    41  H   10.133158   8.879528   7.465019   5.251791   9.521412
    42  H   10.937057   9.131893   8.424581   6.108502   9.083694
    43  H    7.442303   5.492813   5.253421   3.138288   5.882325
    44  H   10.281135   8.279636   8.004170   5.467250   9.814112
    45  H    8.966429   6.487247   7.221051   4.797635   8.987919
    46  O    6.901665   3.647922   6.249168   4.701477   7.337717
    47  H    6.724848   3.855363   6.183964   4.773851   8.109892
    48  H    7.589085   4.106878   7.125920   5.633106   7.467561
    49  Mg   6.358262   3.281445   5.141925   3.332811   5.934366
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771793   0.000000
    33  H    2.499894   3.097672   0.000000
    34  H    2.498172   2.554043   1.755770   0.000000
    35  H    4.556358   4.229748   2.973295   4.022877   0.000000
    36  H    4.492811   3.400834   3.751219   2.604747   4.216772
    37  H    6.469705   5.195683   5.367078   4.846150   4.249553
    38  H    8.307411   6.693084   8.620512   8.364676   6.936532
    39  H    9.093294   7.652232   9.262330   9.320609   7.169828
    40  H    9.931592   8.351277  10.323730  10.116877   8.512505
    41  H   10.953579   9.408383  10.779861  10.697995   8.523773
    42  H   10.321738   8.659159  10.243895   9.890202   8.334064
    43  H    7.399751   6.021468   7.019573   7.150420   4.738583
    44  H   11.146951   9.648636  10.400694  10.259974   8.090538
    45  H   10.298148   9.039779   9.037343   9.098231   6.616441
    46  O    8.555436   7.823881   6.677765   7.206593   4.263339
    47  H    9.376060   8.703615   7.456417   8.094804   4.960735
    48  H    8.518090   7.842619   6.503993   6.928194   4.443776
    49  Mg   7.341867   6.405824   5.919817   6.395543   3.228404
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554368   0.000000
    38  H    6.784406   5.682232   0.000000
    39  H    7.954070   6.655465   1.783839   0.000000
    40  H    8.538775   7.310388   1.767556   1.767432   0.000000
    41  H    8.856485   6.993753   3.094006   2.535423   2.490850
    42  H    7.839892   6.090485   2.537236   3.094165   2.489982
    43  H    5.716743   4.223482   2.681724   2.713272   4.002969
    44  H    8.112215   5.753072   4.747982   4.738027   5.006338
    45  H    7.119888   4.603862   5.965551   5.959992   6.763673
    46  O    6.021353   4.176637   7.583269   7.580740   8.840806
    47  H    6.994304   5.130438   8.188227   8.010507   9.325301
    48  H    5.728765   4.010208   8.128643   8.294393   9.467287
    49  Mg   5.167255   3.390918   5.747250   5.757124   7.079841
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760475   0.000000
    43  H    3.821695   3.802217   0.000000
    44  H    2.886434   2.903054   4.220053   0.000000
    45  H    4.946268   4.954761   4.250752   2.552505   0.000000
    46  O    7.647740   7.652941   5.065246   5.952000   3.577149
    47  H    7.956283   8.135495   5.640327   6.205107   3.771741
    48  H    8.328947   8.168816   5.705372   6.480776   4.064809
    49  Mg   6.243308   6.237172   3.153666   5.185382   3.450021
                   46         47         48         49
    46  O    0.000000
    47  H    0.977824   0.000000
    48  H    0.978060   1.605213   0.000000
    49  Mg   2.011326   2.700382   2.682644   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.436758   -3.058436   -1.692870
      2          6           0        3.969337   -3.368907   -0.244304
      3          6           0        2.593960   -2.837484    0.044943
      4          6           0        2.157880   -1.754214    0.790125
      5          7           0        1.425258   -3.376682   -0.512226
      6          6           0        0.348883   -2.639320   -0.115570
      7          7           0        0.755827   -1.627622    0.681230
      8          6           0        3.001841    3.767124   -2.238971
      9          6           0        2.991869    3.970392   -0.699338
     10          6           0        1.849381    3.260375   -0.024118
     11          6           0        1.676080    1.936446    0.344537
     12          7           0        0.639749    3.882093    0.316068
     13          6           0       -0.209616    2.963775    0.860863
     14          7           0        0.389274    1.753210    0.897012
     15          6           0       -4.121678   -0.316114   -3.229326
     16          6           0       -4.913073   -0.441455   -1.910236
     17          6           0       -4.031517   -0.396489   -0.691075
     18          6           0       -2.662215   -0.251846   -0.541386
     19          7           0       -4.520347   -0.506639    0.620556
     20          6           0       -3.482577   -0.430115    1.502535
     21          7           0       -2.322101   -0.273141    0.831154
     22          1           0        5.448586   -3.447559   -1.847508
     23          1           0        4.455905   -1.978645   -1.880945
     24          1           0        3.785807   -3.526020   -2.442672
     25          1           0        4.669393   -2.922242    0.470032
     26          1           0        3.998958   -4.453325   -0.071372
     27          1           0        2.753559   -1.090251    1.397014
     28          1           0        1.388131   -4.194525   -1.111370
     29          1           0       -0.668354   -2.850047   -0.406007
     30          1           0        3.097894    2.705991   -2.497705
     31          1           0        3.851065    4.301054   -2.678593
     32          1           0        2.085694    4.152283   -2.702761
     33          1           0        3.935580    3.603609   -0.279447
     34          1           0        2.949098    5.043443   -0.470386
     35          1           0        2.376955    1.124723    0.236595
     36          1           0        0.433783    4.866694    0.182803
     37          1           0       -1.207205    3.194417    1.200369
     38          1           0       -3.579419    0.635827   -3.284492
     39          1           0       -3.405136   -1.138326   -3.348438
     40          1           0       -4.809829   -0.353301   -4.079457
     41          1           0       -5.480723   -1.383365   -1.913076
     42          1           0       -5.655735    0.367296   -1.851185
     43          1           0       -1.923228   -0.121256   -1.315863
     44          1           0       -5.496351   -0.625701    0.872099
     45          1           0       -3.598092   -0.492613    2.573329
     46          8           0       -0.138083   -0.175509    3.424077
     47          1           0       -0.126041   -0.994119    3.958747
     48          1           0        0.052515    0.600872    3.987555
     49         12           0       -0.369471   -0.083481    1.428225
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2021932      0.1560877      0.1178401
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1767.6220390417 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12303 LenP2D=   47546.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.57D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.002785   -0.000122   -0.002402 Ang=  -0.42 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400693286     A.U. after   10 cycles
            NFock= 10  Conv=0.42D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12303 LenP2D=   47546.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000113792   -0.000111593    0.000051566
      3        6          -0.000492897    0.000412628   -0.000358348
      4        6          -0.000053234   -0.000186690    0.000178765
      5        7           0.000448025   -0.000044906   -0.000038316
      6        6          -0.000131440   -0.000012712    0.000551732
      7        7           0.000318118   -0.000102193   -0.000244557
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000011489    0.000047486   -0.000182011
     10        6          -0.000214885   -0.000149396    0.000122751
     11        6          -0.000015688    0.000029990   -0.000256196
     12        7           0.000265835   -0.000145447   -0.000176139
     13        6          -0.000130808    0.000548416   -0.000006288
     14        7          -0.000018986   -0.000570554    0.000682926
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000004468   -0.000049163    0.000020021
     17        6          -0.000099319   -0.000124573    0.000143018
     18        6           0.000156416    0.000173901   -0.000063849
     19        7          -0.000059059   -0.000053812   -0.000118383
     20        6           0.000056408   -0.000302532   -0.000005122
     21        7          -0.000046299    0.000104200    0.000188221
     22        1          -0.000010193    0.000010191   -0.000021568
     23        1          -0.000008300   -0.000009149    0.000003390
     24        1           0.000000434    0.000016962   -0.000027919
     25        1          -0.000024527   -0.000037443    0.000021341
     26        1           0.000051837   -0.000007470   -0.000003568
     27        1           0.000015543    0.000093021    0.000052288
     28        1          -0.000035838    0.000016657    0.000038163
     29        1          -0.000006047   -0.000029300   -0.000130177
     30        1          -0.000004797    0.000016306   -0.000020410
     31        1          -0.000001584    0.000003892   -0.000013163
     32        1          -0.000013060    0.000002102   -0.000009354
     33        1           0.000047022   -0.000051636    0.000035110
     34        1          -0.000054565   -0.000024457   -0.000041427
     35        1           0.000048333    0.000009485    0.000141683
     36        1           0.000014844    0.000009053    0.000001837
     37        1           0.000051670   -0.000077015    0.000071035
     38        1           0.000010731    0.000012725    0.000009638
     39        1          -0.000000740    0.000013474   -0.000004345
     40        1           0.000007228    0.000018079    0.000005029
     41        1           0.000033485    0.000041270   -0.000047031
     42        1          -0.000021849    0.000050311    0.000021770
     43        1          -0.000002887    0.000055032   -0.000021397
     44        1           0.000000512   -0.000013851    0.000014580
     45        1          -0.000000164    0.000098994   -0.000018417
     46        8           0.000436884    0.000370851   -0.001397952
     47        1          -0.000361502   -0.000151105    0.000227658
     48        1          -0.000130701   -0.000215839    0.000000662
     49       12          -0.000205853    0.000398305    0.000473897
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001397952 RMS     0.000203977

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001110618 RMS     0.000109145
 Search for a local minimum.
 Step number  19 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19
 DE= -5.91D-05 DEPred=-4.41D-05 R= 1.34D+00
 TightC=F SS=  1.41D+00  RLast= 1.84D-01 DXNew= 3.4847D+00 5.5192D-01
 Trust test= 1.34D+00 RLast= 1.84D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00090   0.00175   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00368   0.00723   0.00788   0.00899   0.01050
     Eigenvalues ---    0.01435   0.01451   0.01462   0.01580   0.01781
     Eigenvalues ---    0.01839   0.01852   0.01868   0.01900   0.01932
     Eigenvalues ---    0.01976   0.02050   0.02138   0.02231   0.02267
     Eigenvalues ---    0.02287   0.02424   0.02684   0.03271   0.03539
     Eigenvalues ---    0.03975   0.04043   0.04259   0.05251   0.05293
     Eigenvalues ---    0.05308   0.05351   0.05356   0.05367   0.05542
     Eigenvalues ---    0.05553   0.05571   0.05678   0.06579   0.06859
     Eigenvalues ---    0.08135   0.09422   0.09439   0.09450   0.09511
     Eigenvalues ---    0.12157   0.12305   0.12807   0.12873   0.12904
     Eigenvalues ---    0.13014   0.14467   0.15973   0.15992   0.15995
     Eigenvalues ---    0.15996   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16003
     Eigenvalues ---    0.16005   0.16010   0.16022   0.16042   0.16086
     Eigenvalues ---    0.16657   0.17751   0.18314   0.20081   0.22079
     Eigenvalues ---    0.22450   0.22755   0.22783   0.23094   0.23430
     Eigenvalues ---    0.23586   0.24002   0.24721   0.24853   0.25237
     Eigenvalues ---    0.25960   0.27422   0.27720   0.28016   0.31824
     Eigenvalues ---    0.31982   0.32233   0.33710   0.33719   0.33770
     Eigenvalues ---    0.33802   0.33879   0.33971   0.34022   0.34023
     Eigenvalues ---    0.34089   0.34111   0.34130   0.34227   0.34238
     Eigenvalues ---    0.34315   0.34691   0.35743   0.36119   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37077   0.39285   0.39434
     Eigenvalues ---    0.40322   0.42771   0.43028   0.43094   0.45415
     Eigenvalues ---    0.45424   0.45517   0.45578   0.45599   0.46305
     Eigenvalues ---    0.49440   0.49493   0.49884   0.51638   0.53352
     Eigenvalues ---    0.54358   0.54762   0.557691000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-9.33600054D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41683   -0.09415   -0.63019    0.19533    0.11218
 Iteration  1 RMS(Cart)=  0.01593723 RMS(Int)=  0.00013353
 Iteration  2 RMS(Cart)=  0.00015973 RMS(Int)=  0.00002977
 Iteration  3 RMS(Cart)=  0.00000023 RMS(Int)=  0.00002977
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00004   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00428   0.00004   0.00001   0.00000   0.00000  -5.00428
    Z1        5.81252  -0.00006   0.00000   0.00000   0.00000   5.81252
    X8       -3.86640  -0.00012   0.00000   0.00000   0.00000  -3.86640
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348  -0.00011   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00003   0.00000   0.00000   0.00000   9.87686
   Y15        0.52825   0.00004   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93560   0.00002   0.00061  -0.00007   0.00053   2.93613
    R2        2.06934   0.00000  -0.00003   0.00005   0.00001   2.06934
    R3        2.07155  -0.00001   0.00058  -0.00014   0.00047   2.07202
    R4        2.07403  -0.00002   0.00045  -0.00002   0.00042   2.07445
    R5        2.83946   0.00002  -0.00007  -0.00003  -0.00009   2.83937
    R6        2.06997  -0.00001   0.00039  -0.00001   0.00038   2.07035
    R7        2.07590   0.00001   0.00052  -0.00003   0.00049   2.07639
    R8        2.61776  -0.00013  -0.00010  -0.00021  -0.00029   2.61747
    R9        2.65036   0.00033   0.00066   0.00036   0.00101   2.65137
   R10        2.66822   0.00019   0.00073   0.00019   0.00094   2.66916
   R11        2.03880   0.00002   0.00035   0.00001   0.00036   2.03915
   R12        2.57698  -0.00023  -0.00037  -0.00019  -0.00057   2.57641
   R13        1.91714   0.00001   0.00019  -0.00003   0.00016   1.91730
   R14        2.55220   0.00011   0.00073   0.00000   0.00074   2.55294
   R15        2.03839  -0.00001   0.00035  -0.00001   0.00034   2.03873
   R16        3.87678   0.00003  -0.00175   0.00058  -0.00115   3.87564
   R17        2.93479   0.00008   0.00042   0.00013   0.00053   2.93532
   R18        2.07197  -0.00002   0.00042  -0.00012   0.00034   2.07231
   R19        2.06968   0.00000   0.00005   0.00001   0.00002   2.06971
   R20        2.07248  -0.00001   0.00032  -0.00002   0.00030   2.07278
   R21        2.84423  -0.00014   0.00007  -0.00031  -0.00021   2.84402
   R22        2.07132  -0.00003   0.00039  -0.00010   0.00029   2.07162
   R23        2.07499  -0.00001   0.00038  -0.00005   0.00033   2.07532
   R24        2.61762  -0.00006   0.00000  -0.00017  -0.00013   2.61749
   R25        2.64931   0.00015   0.00084   0.00027   0.00109   2.65040
   R26        2.66891  -0.00011   0.00012  -0.00007   0.00010   2.66901
   R27        2.03685   0.00001   0.00067  -0.00007   0.00060   2.03745
   R28        2.57830  -0.00033  -0.00028  -0.00027  -0.00057   2.57773
   R29        1.91751   0.00001   0.00031  -0.00001   0.00030   1.91781
   R30        2.55319   0.00025   0.00101   0.00012   0.00114   2.55433
   R31        2.03849  -0.00001   0.00053  -0.00004   0.00049   2.03898
   R32        3.88720  -0.00024  -0.00462  -0.00031  -0.00488   3.88232
   R33        2.91656  -0.00001  -0.00022   0.00002  -0.00023   2.91633
   R34        2.07292   0.00001   0.00002   0.00001   0.00006   2.07298
   R35        2.07324  -0.00001   0.00003  -0.00005  -0.00001   2.07322
   R36        2.06807   0.00001   0.00003   0.00003   0.00004   2.06811
   R37        2.84435   0.00000   0.00005  -0.00003   0.00005   2.84439
   R38        2.07821  -0.00002   0.00000   0.00000   0.00000   2.07821
   R39        2.07794   0.00002   0.00005   0.00003   0.00007   2.07801
   R40        2.61733  -0.00008  -0.00006  -0.00008  -0.00009   2.61725
   R41        2.65334   0.00009   0.00007   0.00014   0.00018   2.65353
   R42        2.67248   0.00000   0.00042   0.00001   0.00048   2.67295
   R43        2.03790  -0.00001   0.00008  -0.00002   0.00006   2.03796
   R44        2.57773  -0.00006  -0.00033  -0.00004  -0.00040   2.57734
   R45        1.91789   0.00000   0.00003  -0.00002   0.00001   1.91791
   R46        2.55085   0.00006   0.00017  -0.00002   0.00015   2.55100
   R47        2.03867   0.00000   0.00002   0.00000   0.00002   2.03869
   R48        3.87520   0.00002  -0.00154   0.00058  -0.00093   3.87426
   R49        1.84782   0.00007   0.00061  -0.00012   0.00050   1.84832
   R50        1.84827  -0.00012   0.00041  -0.00009   0.00032   1.84858
   R51        3.80086   0.00111  -0.00115   0.00203   0.00088   3.80173
    A1        1.91632  -0.00002  -0.00008  -0.00012  -0.00019   1.91613
    A2        1.94132   0.00001   0.00010   0.00012   0.00021   1.94153
    A3        1.95351  -0.00002  -0.00004   0.00019   0.00015   1.95366
    A4        1.88563   0.00000  -0.00026  -0.00001  -0.00028   1.88534
    A5        1.87566   0.00003   0.00015  -0.00009   0.00008   1.87574
    A6        1.88894   0.00000   0.00013  -0.00009   0.00002   1.88895
    A7        1.96518   0.00013  -0.00015   0.00000  -0.00012   1.96506
    A8        1.91167  -0.00006   0.00009  -0.00008   0.00002   1.91168
    A9        1.91344  -0.00001  -0.00006   0.00019   0.00011   1.91354
   A10        1.89151   0.00001   0.00055   0.00000   0.00054   1.89204
   A11        1.92145  -0.00009  -0.00023  -0.00018  -0.00042   1.92103
   A12        1.85734   0.00002  -0.00020   0.00007  -0.00012   1.85722
   A13        2.30269   0.00038   0.00109   0.00046   0.00158   2.30427
   A14        2.15353  -0.00033  -0.00099  -0.00050  -0.00151   2.15202
   A15        1.82557  -0.00005  -0.00002  -0.00001  -0.00004   1.82553
   A16        1.91901   0.00002   0.00003  -0.00007  -0.00004   1.91897
   A17        2.22691   0.00002   0.00060   0.00007   0.00065   2.22756
   A18        2.13703  -0.00004  -0.00052  -0.00002  -0.00055   2.13648
   A19        1.91166   0.00004   0.00015   0.00006   0.00021   1.91187
   A20        2.18345  -0.00006   0.00017  -0.00018  -0.00002   2.18342
   A21        2.18805   0.00002  -0.00033   0.00013  -0.00021   2.18784
   A22        1.91646   0.00002   0.00004  -0.00008  -0.00003   1.91643
   A23        2.16568   0.00005   0.00011   0.00021   0.00031   2.16599
   A24        2.20105  -0.00007  -0.00015  -0.00012  -0.00029   2.20076
   A25        1.85203  -0.00003  -0.00021   0.00013  -0.00011   1.85192
   A26        2.19454   0.00001  -0.00053  -0.00013  -0.00065   2.19389
   A27        2.23113   0.00001   0.00020  -0.00064  -0.00051   2.23061
   A28        1.94033  -0.00002  -0.00010   0.00004  -0.00007   1.94025
   A29        1.91676  -0.00001  -0.00005  -0.00010  -0.00013   1.91664
   A30        1.94756   0.00000  -0.00003   0.00001  -0.00001   1.94755
   A31        1.88511   0.00001  -0.00002   0.00008   0.00005   1.88516
   A32        1.88944   0.00001   0.00006  -0.00002   0.00001   1.88944
   A33        1.88259   0.00001   0.00014   0.00000   0.00016   1.88275
   A34        1.96913  -0.00009   0.00005   0.00002   0.00017   1.96930
   A35        1.90758   0.00005  -0.00007   0.00012   0.00004   1.90761
   A36        1.91226   0.00002   0.00010   0.00024   0.00029   1.91255
   A37        1.90057   0.00000   0.00011  -0.00048  -0.00040   1.90018
   A38        1.91548   0.00004  -0.00006  -0.00002  -0.00011   1.91537
   A39        1.85529  -0.00001  -0.00015   0.00013  -0.00001   1.85528
   A40        2.29862   0.00005   0.00013  -0.00034  -0.00016   2.29846
   A41        2.15869  -0.00009   0.00014   0.00004   0.00013   2.15882
   A42        1.82485   0.00004  -0.00016   0.00030   0.00012   1.82497
   A43        1.91995  -0.00004   0.00024  -0.00037  -0.00013   1.91982
   A44        2.22911  -0.00003  -0.00073   0.00019  -0.00056   2.22855
   A45        2.13403   0.00007   0.00044   0.00019   0.00062   2.13465
   A46        1.91297  -0.00001   0.00016  -0.00014   0.00002   1.91299
   A47        2.18166   0.00001   0.00027   0.00013   0.00040   2.18207
   A48        2.18852   0.00000  -0.00044   0.00001  -0.00043   2.18809
   A49        1.91538   0.00001  -0.00010  -0.00011  -0.00018   1.91519
   A50        2.16213   0.00006   0.00049   0.00020   0.00067   2.16280
   A51        2.20567  -0.00007  -0.00039  -0.00009  -0.00050   2.20517
   A52        1.85163  -0.00001  -0.00011   0.00033   0.00016   1.85179
   A53        2.15668   0.00008  -0.00047  -0.00051  -0.00097   2.15571
   A54        2.26977  -0.00007   0.00147   0.00077   0.00210   2.27187
   A55        1.94651   0.00000   0.00009   0.00002   0.00010   1.94662
   A56        1.94639   0.00001   0.00016   0.00007   0.00023   1.94663
   A57        1.91637   0.00000   0.00009  -0.00009   0.00001   1.91638
   A58        1.89869   0.00000  -0.00006  -0.00002  -0.00011   1.89858
   A59        1.87681  -0.00001  -0.00029  -0.00007  -0.00037   1.87645
   A60        1.87641   0.00000  -0.00001   0.00010   0.00010   1.87651
   A61        1.97091  -0.00001   0.00024   0.00004   0.00034   1.97126
   A62        1.90924   0.00003   0.00018   0.00008   0.00023   1.90948
   A63        1.90974  -0.00002  -0.00005  -0.00002  -0.00008   1.90965
   A64        1.90709   0.00000  -0.00017  -0.00007  -0.00026   1.90684
   A65        1.90721   0.00000  -0.00014  -0.00002  -0.00017   1.90703
   A66        1.85612   0.00000  -0.00008  -0.00002  -0.00009   1.85603
   A67        2.30460   0.00001   0.00037   0.00014   0.00059   2.30518
   A68        2.15364   0.00000  -0.00035  -0.00009  -0.00051   2.15313
   A69        1.82495  -0.00001  -0.00003  -0.00005  -0.00008   1.82487
   A70        1.91887   0.00002   0.00009  -0.00003   0.00005   1.91892
   A71        2.23002   0.00000  -0.00017   0.00013  -0.00004   2.22998
   A72        2.13415  -0.00002   0.00007  -0.00010  -0.00002   2.13413
   A73        1.91212   0.00000   0.00003   0.00008   0.00011   1.91223
   A74        2.18405  -0.00001  -0.00003  -0.00007  -0.00011   2.18395
   A75        2.18701   0.00001   0.00001  -0.00001  -0.00001   2.18701
   A76        1.91664  -0.00001   0.00026  -0.00013   0.00016   1.91680
   A77        2.16163   0.00001   0.00005   0.00005   0.00008   2.16171
   A78        2.20491   0.00000  -0.00031   0.00008  -0.00025   2.20466
   A79        1.85221   0.00000  -0.00035   0.00012  -0.00025   1.85196
   A80        2.10620   0.00012  -0.00118  -0.00004  -0.00113   2.10507
   A81        2.32478  -0.00012   0.00156  -0.00009   0.00132   2.32610
   A82        1.92530  -0.00002  -0.00256   0.00030  -0.00219   1.92311
   A83        2.19236  -0.00028  -0.00035  -0.00298  -0.00326   2.18911
   A84        2.16251   0.00028   0.00258   0.00242   0.00507   2.16758
   A85        1.95596  -0.00022   0.00107  -0.00109   0.00003   1.95599
   A86        1.92481  -0.00015   0.00075   0.00003   0.00071   1.92553
   A87        1.83773   0.00022  -0.00639  -0.00209  -0.00849   1.82924
   A88        1.93758   0.00014  -0.00347   0.00018  -0.00321   1.93437
   A89        1.82831   0.00019   0.00659   0.00504   0.01152   1.83983
   A90        1.97603  -0.00017   0.00175  -0.00205  -0.00036   1.97567
    D1        3.12237   0.00003   0.00082  -0.00087  -0.00005   3.12232
    D2        1.01648  -0.00003   0.00016  -0.00080  -0.00067   1.01581
    D3       -1.01542  -0.00001   0.00038  -0.00096  -0.00059  -1.01601
    D4        1.03615   0.00003   0.00114  -0.00085   0.00030   1.03645
    D5       -1.06974  -0.00002   0.00048  -0.00079  -0.00032  -1.07006
    D6       -3.10164   0.00000   0.00070  -0.00094  -0.00024  -3.10188
    D7       -1.07930   0.00004   0.00093  -0.00094   0.00002  -1.07928
    D8        3.09799  -0.00002   0.00027  -0.00088  -0.00060   3.09739
    D9        1.06610   0.00000   0.00049  -0.00104  -0.00052   1.06557
   D10       -1.84091   0.00000  -0.00857  -0.00175  -0.01035  -1.85126
   D11        1.23458   0.00002  -0.00674  -0.00289  -0.00964   1.22493
   D12        0.27651   0.00002  -0.00817  -0.00185  -0.01003   0.26648
   D13       -2.93119   0.00004  -0.00633  -0.00299  -0.00933  -2.94051
   D14        2.30137   0.00000  -0.00822  -0.00186  -0.01010   2.29127
   D15       -0.90632   0.00001  -0.00639  -0.00300  -0.00940  -0.91572
   D16        3.07592   0.00009   0.00015   0.00088   0.00106   3.07697
   D17       -0.08893   0.00005   0.00465  -0.00008   0.00458  -0.08436
   D18       -0.00865   0.00009  -0.00139   0.00188   0.00051  -0.00815
   D19        3.10968   0.00005   0.00310   0.00092   0.00403   3.11371
   D20       -3.08719  -0.00008  -0.00160   0.00032  -0.00129  -3.08849
   D21        0.06301  -0.00005   0.00073  -0.00042   0.00030   0.06331
   D22        0.00360  -0.00004  -0.00014  -0.00054  -0.00068   0.00292
   D23       -3.12938  -0.00002   0.00219  -0.00127   0.00092  -3.12847
   D24        0.01058  -0.00010   0.00241  -0.00254  -0.00015   0.01043
   D25       -3.02557  -0.00005   0.00775   0.00365   0.01137  -3.01420
   D26       -3.10917  -0.00006  -0.00183  -0.00165  -0.00347  -3.11264
   D27        0.13786  -0.00001   0.00351   0.00455   0.00805   0.14591
   D28        0.00297  -0.00002   0.00168  -0.00106   0.00062   0.00359
   D29       -3.13813   0.00007   0.00299  -0.00017   0.00284  -3.13530
   D30        3.13593  -0.00004  -0.00065  -0.00032  -0.00098   3.13495
   D31       -0.00517   0.00004   0.00066   0.00057   0.00123  -0.00394
   D32       -0.00815   0.00007  -0.00247   0.00217  -0.00029  -0.00844
   D33        3.02506   0.00002  -0.00802  -0.00415  -0.01214   3.01293
   D34        3.13294  -0.00002  -0.00381   0.00126  -0.00256   3.13038
   D35       -0.11703  -0.00007  -0.00936  -0.00507  -0.01441  -0.13144
   D36        0.86882   0.00013   0.00700  -0.00431   0.00272   0.87153
   D37        3.03687   0.00004   0.00392  -0.00484  -0.00090   3.03597
   D38       -1.10888  -0.00011   0.00246  -0.00856  -0.00610  -1.11498
   D39       -2.14440   0.00019   0.01354   0.00317   0.01672  -2.12768
   D40        0.02366   0.00010   0.01046   0.00265   0.01310   0.03676
   D41        2.16109  -0.00005   0.00900  -0.00108   0.00790   2.16898
   D42       -1.05452   0.00001   0.00028   0.00082   0.00111  -1.05341
   D43        1.06265  -0.00002   0.00041   0.00030   0.00075   1.06340
   D44        3.08907   0.00001   0.00025   0.00067   0.00093   3.09000
   D45       -3.13975   0.00001   0.00040   0.00077   0.00118  -3.13857
   D46       -1.02258  -0.00002   0.00053   0.00025   0.00081  -1.02177
   D47        1.00385   0.00001   0.00037   0.00062   0.00099   1.00483
   D48        1.05675   0.00001   0.00027   0.00083   0.00106   1.05782
   D49       -3.10927  -0.00001   0.00040   0.00032   0.00070  -3.10857
   D50       -1.08284   0.00001   0.00024   0.00068   0.00088  -1.08196
   D51        1.39776   0.00007   0.00600   0.00467   0.01071   1.40847
   D52       -1.68713   0.00009   0.00328   0.00471   0.00800  -1.67912
   D53       -0.72338   0.00006   0.00597   0.00485   0.01083  -0.71255
   D54        2.47492   0.00008   0.00325   0.00488   0.00812   2.48305
   D55       -2.74763   0.00006   0.00613   0.00497   0.01112  -2.73651
   D56        0.45067   0.00008   0.00341   0.00501   0.00842   0.45908
   D57       -3.09241   0.00000  -0.00058  -0.00080  -0.00143  -3.09384
   D58        0.03482  -0.00002  -0.00554  -0.00017  -0.00572   0.02910
   D59        0.00044  -0.00002   0.00177  -0.00084   0.00090   0.00134
   D60        3.12767  -0.00004  -0.00319  -0.00020  -0.00339   3.12428
   D61        3.09727  -0.00002   0.00285   0.00024   0.00313   3.10040
   D62       -0.05223   0.00000   0.00121   0.00064   0.00187  -0.05036
   D63       -0.00059  -0.00001   0.00074   0.00028   0.00105   0.00047
   D64        3.13310   0.00002  -0.00089   0.00069  -0.00021   3.13289
   D65       -0.00014   0.00004  -0.00363   0.00109  -0.00251  -0.00265
   D66        3.04271   0.00008   0.00432   0.00674   0.01107   3.05378
   D67       -3.12829   0.00006   0.00102   0.00049   0.00152  -3.12678
   D68       -0.08544   0.00011   0.00896   0.00615   0.01510  -0.07034
   D69        0.00053   0.00003  -0.00310   0.00040  -0.00271  -0.00218
   D70       -3.13678   0.00003  -0.00064   0.00047  -0.00021  -3.13698
   D71       -3.13312   0.00001  -0.00146  -0.00001  -0.00144  -3.13456
   D72        0.01276   0.00000   0.00100   0.00006   0.00106   0.01382
   D73       -0.00024  -0.00004   0.00406  -0.00089   0.00315   0.00291
   D74       -3.03432  -0.00011  -0.00439  -0.00694  -0.01142  -3.04574
   D75        3.13693  -0.00003   0.00152  -0.00096   0.00057   3.13751
   D76        0.10285  -0.00010  -0.00693  -0.00702  -0.01400   0.08885
   D77       -0.22740  -0.00016  -0.00762  -0.00036  -0.00797  -0.23537
   D78       -2.38833   0.00009  -0.00673   0.00026  -0.00654  -2.39487
   D79        1.75612   0.00010  -0.01096  -0.00051  -0.01151   1.74461
   D80        2.79014  -0.00010   0.00220   0.00669   0.00893   2.79907
   D81        0.62921   0.00016   0.00308   0.00731   0.01037   0.63958
   D82       -1.50953   0.00016  -0.00114   0.00654   0.00539  -1.50413
   D83       -1.06160   0.00000  -0.00063  -0.00035  -0.00098  -1.06258
   D84        3.09371  -0.00001  -0.00071  -0.00035  -0.00105   3.09266
   D85        1.06677  -0.00001  -0.00069  -0.00036  -0.00103   1.06574
   D86        1.06506   0.00001  -0.00053  -0.00032  -0.00087   1.06419
   D87       -1.06281  -0.00001  -0.00061  -0.00031  -0.00094  -1.06376
   D88       -3.08975  -0.00001  -0.00059  -0.00033  -0.00092  -3.09068
   D89       -3.14015   0.00002  -0.00039  -0.00021  -0.00059  -3.14075
   D90        1.01516   0.00000  -0.00047  -0.00020  -0.00067   1.01449
   D91       -1.01178   0.00000  -0.00044  -0.00022  -0.00064  -1.01242
   D92        0.01295   0.00003   0.00401   0.00511   0.00914   0.02209
   D93       -3.12867   0.00000   0.00428   0.00446   0.00876  -3.11991
   D94        2.14204   0.00007   0.00428   0.00519   0.00948   2.15152
   D95       -0.99958   0.00003   0.00455   0.00454   0.00910  -0.99048
   D96       -2.11684   0.00006   0.00402   0.00512   0.00914  -2.10771
   D97        1.02472   0.00003   0.00429   0.00447   0.00876   1.03348
   D98        3.14156  -0.00001   0.00112  -0.00004   0.00109  -3.14054
   D99        0.01846  -0.00001   0.00216  -0.00035   0.00182   0.02028
   D100      -0.00001   0.00002   0.00088   0.00052   0.00142   0.00141
   D101      -3.12311   0.00002   0.00193   0.00022   0.00215  -3.12096
   D102       3.14149   0.00003  -0.00071   0.00040  -0.00032   3.14118
   D103       0.00075   0.00001  -0.00046  -0.00024  -0.00070   0.00005
   D104      -0.00012   0.00000  -0.00050  -0.00010  -0.00061  -0.00073
   D105      -3.14086  -0.00001  -0.00025  -0.00075  -0.00099   3.14133
   D106       0.00014  -0.00003  -0.00096  -0.00075  -0.00172  -0.00158
   D107       3.14150  -0.00005  -0.00705  -0.00473  -0.01178   3.12972
   D108       3.12444  -0.00003  -0.00194  -0.00046  -0.00240   3.12204
   D109      -0.01739  -0.00005  -0.00803  -0.00444  -0.01246  -0.02984
   D110       0.00022  -0.00002  -0.00009  -0.00038  -0.00046  -0.00024
   D111      -3.13736  -0.00003   0.00000  -0.00078  -0.00078  -3.13813
   D112       3.14096   0.00000  -0.00034   0.00027  -0.00007   3.14089
   D113       0.00339  -0.00002  -0.00026  -0.00014  -0.00039   0.00300
   D114      -0.00022   0.00003   0.00063   0.00068   0.00131   0.00109
   D115      -3.14153   0.00005   0.00781   0.00537   0.01320  -3.12834
   D116       3.13723   0.00004   0.00054   0.00110   0.00164   3.13887
   D117      -0.00409   0.00007   0.00772   0.00579   0.01353   0.00944
   D118      -1.07046   0.00003  -0.00588  -0.00959  -0.01551  -1.08597
   D119       1.10815  -0.00027  -0.00650  -0.01084  -0.01725   1.09089
   D120      -3.12437  -0.00004   0.00059  -0.00566  -0.00505  -3.12942
   D121       2.07083   0.00000  -0.01390  -0.01483  -0.02878   2.04205
   D122      -2.03375  -0.00030  -0.01452  -0.01607  -0.03053  -2.06428
   D123       0.01691  -0.00007  -0.00743  -0.01089  -0.01832  -0.00140
   D124      -0.71643   0.00024   0.02179   0.02258   0.04439  -0.67204
   D125      -2.78197   0.00030   0.02055   0.02246   0.04300  -2.73898
   D126       1.38766   0.00010   0.01944   0.02007   0.03950   1.42716
   D127       2.33371  -0.00005   0.02018   0.01856   0.03877   2.37248
   D128       0.26817   0.00001   0.01894   0.01844   0.03737   0.30555
   D129      -1.84538  -0.00019   0.01784   0.01606   0.03388  -1.81150
         Item               Value     Threshold  Converged?
 Maximum Force            0.001111     0.000450     NO 
 RMS     Force            0.000110     0.000300     YES
 Maximum Displacement     0.109917     0.001800     NO 
 RMS     Displacement     0.015927     0.001200     NO 
 Predicted change in Energy=-2.474749D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384220   -2.648153    3.075852
      2          6           0       -3.243896   -3.082145    1.590575
      3          6           0       -1.980220   -2.572563    0.957296
      4          6           0       -1.745423   -1.564227    0.037163
      5          7           0       -0.704066   -3.050120    1.291812
      6          6           0        0.240305   -2.350192    0.601117
      7          7           0       -0.356685   -1.421500   -0.177480
      8          6           0       -2.046012    4.208515    2.700644
      9          6           0       -2.381361    4.259426    1.184824
     10          6           0       -1.392013    3.500570    0.342019
     11          6           0       -1.266235    2.150236    0.060377
     12          7           0       -0.302559    4.099246   -0.307416
     13          6           0        0.432529    3.142894   -0.944391
     14          7           0       -0.124898    1.928332   -0.741450
     15          6           0        5.226609    0.279540    2.435483
     16          6           0        5.710387    0.025631    0.992177
     17          6           0        4.581616   -0.046241   -0.000950
     18          6           0        3.211041    0.094679    0.139953
     19          7           0        4.772057   -0.293969   -1.369927
     20          6           0        3.565229   -0.299235   -2.005282
     21          7           0        2.578005   -0.065282   -1.114795
     22          1           0       -4.326932   -3.026294    3.485045
     23          1           0       -3.386534   -1.555917    3.172044
     24          1           0       -2.571836   -3.045936    3.697833
     25          1           0       -4.096120   -2.702762    1.016044
     26          1           0       -3.285401   -4.177901    1.520538
     27          1           0       -2.475655   -0.961946   -0.480930
     28          1           0       -0.515979   -3.806769    1.941039
     29          1           0        1.301546   -2.528824    0.677127
     30          1           0       -2.045980    3.176604    3.071768
     31          1           0       -2.796186    4.771711    3.265979
     32          1           0       -1.064209    4.649655    2.911773
     33          1           0       -3.381327    3.841195    1.020751
     34          1           0       -2.426379    5.305259    0.852750
     35          1           0       -1.902957    1.345711    0.391705
     36          1           0       -0.099837    5.093655   -0.308496
     37          1           0        1.325719    3.349584   -1.513331
     38          1           0        4.691986    1.233776    2.518925
     39          1           0        4.569496   -0.525434    2.787413
     40          1           0        6.085630    0.323067    3.112160
     41          1           0        6.283274   -0.912505    0.958556
     42          1           0        6.405708    0.823643    0.694011
     43          1           0        2.658478    0.312000    1.040223
     44          1           0        5.670692   -0.446015   -1.816452
     45          1           0        3.443782   -0.471108   -3.063384
     46          8           0       -0.124939   -0.223997   -3.156533
     47          1           0       -0.262841   -1.092839   -3.584025
     48          1           0       -0.429516    0.494545   -3.746330
     49         12           0        0.538186    0.059468   -1.278445
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553733   0.000000
     3  C    2.542677   1.502529   0.000000
     4  C    3.618589   2.638671   1.385106   0.000000
     5  N    3.244626   2.557542   1.403043   2.206002   0.000000
     6  C    4.398895   3.695191   2.259877   2.208823   1.363376
     7  N    4.610294   3.770908   2.290966   1.412457   2.220787
     8  C    6.996104   7.471338   7.001900   6.364671   7.514878
     9  C    7.231623   7.403193   6.847537   5.969630   7.500282
    10  C    7.017801   6.951295   6.132496   5.086257   6.654842
    11  C    6.050082   5.799177   4.859946   3.745317   5.373655
    12  N    8.152947   7.989131   6.994790   5.854530   7.337041
    13  C    8.016617   7.661153   6.488776   5.278628   6.681756
    14  N    6.792584   6.345973   5.156163   3.928144   5.408750
    15  C    9.117447   9.152281   7.890368   7.600043   6.896922
    16  C    9.705808   9.497133   8.117713   7.683021   7.120059
    17  C    8.926993   8.543319   7.096353   6.506700   6.215541
    18  C    7.722700   7.339123   5.893337   5.227721   5.152145
    19  N    9.582901   8.988548   7.496746   6.787562   6.683499
    20  C    8.923574   8.187732   6.685573   5.828791   6.055170
    21  N    7.731809   7.093307   5.599770   4.718672   5.047078
    22  H    1.095050   2.182911   3.478856   4.548595   4.235091
    23  H    1.096466   2.202445   2.813609   3.538474   3.600493
    24  H    1.097753   2.212129   2.843349   4.034715   3.045902
    25  H    2.180043   1.095583   2.120716   2.789309   3.420925
    26  H    2.183780   1.098777   2.144259   3.376866   2.826215
    27  H    4.039737   3.062118   2.215409   1.079074   3.262148
    28  H    3.294996   2.844193   2.152909   3.188303   1.014590
    29  H    5.265408   4.669217   3.293993   3.259451   2.161496
    30  H    5.976513   6.542238   6.126030   5.636900   6.613703
    31  H    7.445557   8.043039   7.741717   7.188426   8.333987
    32  H    7.659463   8.141089   7.537870   6.880390   7.876579
    33  H    6.806988   6.948110   6.565320   5.732558   7.398069
    34  H    8.313628   8.459389   7.891139   6.951167   8.542335
    35  H    5.034852   4.779259   3.959638   2.935687   4.644444
    36  H    9.065130   8.962995   7.994309   6.866938   8.321487
    37  H    8.900392   8.478369   7.218383   5.998457   7.276336
    38  H    8.978009   9.081146   7.838700   7.445011   6.998210
    39  H    8.237156   8.307725   7.102031   6.965714   6.035008
    40  H    9.925096  10.047425   8.836631   8.622231   7.796924
    41  H   10.047680   9.791515   8.428590   8.107631   7.314601
    42  H   10.656887  10.448630   9.051372   8.519056   8.118639
    43  H    7.029971   6.830894   5.463066   4.890879   4.761706
    44  H   10.524993   9.900853   8.411441   7.725610   7.555145
    45  H    9.436702   8.555810   7.071194   6.142975   6.543980
    46  O    7.439225   6.358611   5.087379   3.823856   5.301899
    47  H    7.517710   6.294482   5.075684   3.941225   5.272515
    48  H    8.071492   7.013986   5.825456   4.503884   6.166271
    49  Mg   6.455725   5.692552   4.274166   3.095493   4.221250
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350955   0.000000
     8  C    7.256162   6.544806   0.000000
     9  C    7.134487   6.182889   1.553306   0.000000
    10  C    6.079722   5.056537   2.547942   1.504989   0.000000
    11  C    4.776601   3.693394   3.437379   2.637531   1.385116
    12  N    6.535701   5.522541   3.478504   2.563954   1.402530
    13  C    5.709601   4.695179   4.534864   3.701105   2.260915
    14  N    4.499070   3.404874   4.553890   3.773083   2.291597
    15  C    5.928205   6.394864   8.270318   8.676684   7.652698
    16  C    5.976559   6.345995   8.976475   9.134469   7.933600
    17  C    4.951530   5.129261   8.326284   8.272115   6.955699
    18  C    3.874963   3.889503   7.149642   7.050662   5.729663
    19  N    5.352555   5.384910   9.128416   8.856159   7.438081
    20  C    4.696260   4.470095   8.599510   8.143716   6.672525
    21  N    3.691884   3.366050   7.362366   6.970413   5.531605
    22  H    5.443694   5.634919   7.626292   7.884033   7.816157
    23  H    4.516027   4.518558   5.936994   6.227169   6.128232
    24  H    4.240500   4.750130   7.341521   7.727860   7.450518
    25  H    4.370475   4.129104   7.403146   7.172235   6.800576
    26  H    4.076329   4.365591   8.559247   8.492260   7.995796
    27  H    3.236432   2.189362   6.086104   5.481456   4.665359
    28  H    2.118720   3.194215   8.195290   8.313545   7.531369
    29  H    1.078851   2.169389   7.790538   7.739632   6.612197
    30  H    6.471220   5.878256   1.096618   2.201259   2.825625
    31  H    8.187995   7.494293   1.095242   2.183053   3.483825
    32  H    7.485903   6.848576   1.096867   2.206699   2.833988
    33  H    7.185095   6.187098   2.177161   1.096252   2.129336
    34  H    8.110515   7.112967   2.182255   1.098210   2.141882
    35  H    4.277514   3.220619   3.680667   3.057392   2.215164
    36  H    7.506927   6.521533   3.691340   2.851543   2.151932
    37  H    6.175473   5.232421   5.464788   4.674430   3.294114
    38  H    6.028289   6.309530   7.367680   7.808113   6.847797
    39  H    5.181846   5.819003   8.135278   8.589389   7.597912
    40  H    6.900686   7.441013   9.021621   9.534122   8.584018
    41  H    6.221912   6.755643   9.931602  10.093363   8.874987
    42  H    6.934988   7.178449   9.322848   9.447650   8.251927
    43  H    3.623208   3.684974   6.330248   6.403363   5.202014
    44  H    6.241765   6.321952  10.080492   9.797163   8.373550
    45  H    5.217451   4.865721   9.233673   8.623081   7.124319
    46  O    4.332903   3.219080   7.592378   6.636257   5.264764
    47  H    4.398808   3.423649   8.413151   7.475078   6.147215
    48  H    5.238462   4.051324   7.613810   6.503869   5.164996
    49  Mg   3.070497   2.050899   6.302842   5.677244   4.265297
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205127   0.000000
    13  C    2.209237   1.364075   0.000000
    14  N    1.412380   2.220994   1.351691   0.000000
    15  C    7.162238   7.258467   6.527292   6.438171   0.000000
    16  C    7.352241   7.378266   6.428329   6.377796   1.543257
    17  C    6.247050   6.413591   5.317479   5.157378   2.541330
    18  C    4.927235   5.346221   4.264685   3.907383   3.060417
    19  N    6.669399   6.795660   5.551992   5.414220   3.875136
    20  C    5.797404   6.098292   4.773631   4.491811   4.776564
    21  N    4.589959   5.127651   3.863223   3.379285   4.442801
    22  H    6.920453   9.019515   8.962770   7.750398  10.163674
    23  H    5.283343   7.321094   7.321824   6.172010   8.837288
    24  H    6.475792   8.499722   8.299281   7.101978   8.571351
    25  H    5.698521   7.899998   7.650076   6.348734   9.890511
    26  H    6.801060   8.986097   8.572801   7.238194   9.651954
    27  H    3.382512   5.510728   5.051934   3.734654   8.328963
    28  H    6.291716   8.222298   7.584405   6.343507   7.065389
    29  H    5.372846   6.890123   5.962625   4.890127   5.136618
    30  H    3.275654   3.912757   4.719499   4.448524   7.854196
    31  H    4.414608   4.409029   5.550212   5.592858   9.232256
    32  H    3.797152   3.353541   4.402335   4.651229   7.674577
    33  H    2.873200   3.362950   4.346827   4.167580   9.422495
    34  H    3.453688   2.703898   4.009850   4.386561   9.291454
    35  H    1.078171   3.260675   3.235663   2.187460   7.492961
    36  H    3.187518   1.014863   2.119728   3.194894   7.686101
    37  H    3.260861   2.160442   1.078981   2.172566   6.343126
    38  H    6.510357   6.414406   5.812251   5.857885   1.096973
    39  H    6.975077   7.396118   6.670644   6.364839   1.097103
    40  H    8.167120   8.170801   7.507635   7.483170   1.094396
    41  H    8.196474   8.372188   7.368764   7.212839   2.172286
    42  H    7.811533   7.532150   6.613785   6.777146   2.172337
    43  H    4.443262   4.992705   4.111873   3.678868   2.922859
    44  H    7.640940   7.656129   6.409299   6.354685   4.336195
    45  H    6.230055   6.520626   5.159340   4.887143   5.829193
    46  O    4.157890   5.180680   4.066976   3.234988   7.756498
    47  H    4.980562   6.139665   5.039111   4.150511   8.261475
    48  H    4.234670   4.983584   3.950662   3.343328   8.381694
    49  Mg   3.069151   4.239051   3.103268   2.054434   5.985232
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505189   0.000000
    18  C    2.641550   1.384987   0.000000
    19  N    2.561669   1.404185   2.206254   0.000000
    20  C    3.700271   2.261503   2.209672   1.363869   0.000000
    21  N    3.776164   2.292481   1.414466   2.220643   1.349931
    22  H   10.783154  10.019735   8.817661  10.669018   9.993335
    23  H    9.487207   8.708526   7.446210   9.422560   8.758480
    24  H    9.238523   8.593662   7.480885   9.337466   8.816658
    25  H   10.179012   9.132057   7.873234   9.494193   8.579138
    26  H    9.943493   9.015292   7.897133   9.400125   8.625925
    27  H    8.375956   7.132599   5.817255   7.332519   6.265390
    28  H    7.372603   6.625584   5.688224   7.160000   6.673268
    29  H    5.105133   4.169156   3.288996   4.607544   4.158203
    30  H    8.626388   7.984570   6.762401   8.846421   8.327278
    31  H   10.002861   9.397736   8.230033  10.219151   9.693724
    32  H    8.423870   7.900046   6.834365   8.765522   8.372612
    33  H    9.859950   8.919893   7.633577   9.449476   8.634505
    34  H    9.700561   8.858857   7.709651   9.386646   8.687811
    35  H    7.750238   6.643899   5.270809   7.095612   6.192935
    36  H    7.818908   6.959103   6.012718   7.340878   6.737586
    37  H    6.045788   4.941638   4.108795   5.017299   4.309444
    38  H    2.197206   2.828497   3.024938   4.178946   4.907969
    39  H    2.197311   2.829265   3.039570   4.168703   4.902004
    40  H    2.173384   3.477053   4.141188   4.711190   5.738283
    41  H    1.099740   2.136985   3.335138   2.843976   4.067949
    42  H    1.099635   2.137050   3.323292   2.859670   4.076195
    43  H    3.065692   2.216041   1.078444   3.262398   3.235878
    44  H    2.848231   2.154519   3.189005   1.014912   2.119004
    45  H    4.672454   3.294492   3.261234   2.159511   1.078827
    46  O    7.164157   5.669300   4.700759   5.213197   3.866313
    47  H    7.607369   6.115763   5.229346   5.557933   4.216202
    48  H    7.769926   6.279471   5.340106   5.772816   4.429370
    49  Mg   5.648764   4.241755   3.026093   4.249582   3.133679
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.809328   0.000000
    23  H    7.494978   1.773224   0.000000
    24  H    7.652878   1.768058   1.777736   0.000000
    25  H    7.486034   2.500782   2.543050   3.103740   0.000000
    26  H    7.631391   2.504051   3.100403   2.555608   1.757218
    27  H    5.171582   4.839185   3.811394   4.670581   2.810210
    28  H    5.736688   4.185267   3.849908   2.809223   3.858996
    29  H    3.302933   6.309646   5.399004   4.939145   5.411091
    30  H    7.029820   6.621894   4.919746   6.276025   6.557136
    31  H    8.453969   7.949846   6.355802   7.832780   7.913266
    32  H    7.190938   8.360275   6.630993   7.881177   8.175837
    33  H    7.438733   7.357263   5.810070   7.433346   6.582882
    34  H    7.599855   8.941803   7.305940   8.823725   8.181877
    35  H    4.933503   5.878676   4.283776   5.537549   4.646493
    36  H    5.868184   9.909231   8.193495   9.402893   8.860520
    37  H    3.659011   9.878666   8.259662   9.124135   8.510286
    38  H    4.400044  10.021100   8.571548   8.512864   9.746065
    39  H    4.405111   9.267547   8.031703   7.627609   9.108864
    40  H    5.506486  10.944346   9.656918   9.308325  10.826697
    41  H    4.329618  11.109803   9.940759   9.511474  10.532813
    42  H    4.325885  11.738886  10.377426  10.227066  11.082763
    43  H    2.189274   8.118947   6.676522   6.759793   7.396888
    44  H    3.194057  11.606730  10.399534  10.252131  10.416648
    45  H    2.170545  10.478305   9.311852   9.409115   8.858450
    46  O    3.391134   8.343870   7.243128   7.805958   6.270961
    47  H    3.901714   8.380144   7.457638   7.884890   6.200525
    48  H    4.035290   8.937502   7.798221   8.517048   6.807861
    49  Mg   2.050171   7.475435   6.149777   6.639210   5.862712
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.873491   0.000000
    28  H    2.825642   4.218920   0.000000
    29  H    4.946804   4.250111   2.556172   0.000000
    30  H    7.617823   5.471186   7.237884   7.035065   0.000000
    31  H    9.131345   6.856886   8.974694   8.763068   1.773384
    32  H    9.208419   6.707658   8.529595   7.881687   1.777456
    33  H    8.035229   5.113262   8.218790   7.913565   2.536041
    34  H    9.545375   6.407729   9.373530   8.677622   3.098373
    35  H    5.804800   2.532737   5.556276   5.036102   3.248902
    36  H    9.972710   6.507269   9.189730   7.812651   4.346118
    37  H    9.334336   5.839999   8.157078   6.273306   5.693979
    38  H    9.691322   8.074366   7.270759   5.389291   7.034231
    39  H    8.754707   7.778609   6.111102   4.375657   7.586203
    40  H   10.517043   9.373214   7.874536   6.078661   8.617853
    41  H   10.126114   8.876565   7.454656   5.244932   9.516457
    42  H   10.936918   9.134956   8.420544   6.106701   9.089620
    43  H    7.464556   5.504195   5.277585   3.169129   5.870695
    44  H   10.260315   8.271201   7.980496   5.444765   9.826754
    45  H    8.946203   6.476861   7.200736   4.776484   9.004631
    46  O    6.891798   3.637209   6.242949   4.695108   7.351613
    47  H    6.686556   3.813512   6.160830   4.760964   8.106004
    48  H    7.597877   4.119574   7.131266   5.630658   7.502856
    49  Mg   6.356841   3.280633   5.140441   3.332602   5.942963
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772034   0.000000
    33  H    2.499860   3.098162   0.000000
    34  H    2.499021   2.554388   1.756027   0.000000
    35  H    4.560349   4.239137   2.967949   4.020517   0.000000
    36  H    4.488966   3.390764   3.755493   2.608844   4.217654
    37  H    6.469493   5.194562   5.368382   4.847807   4.250766
    38  H    8.315515   6.704948   8.615193   8.368048   6.930430
    39  H    9.085266   7.650859   9.241436   9.310326   7.150752
    40  H    9.934825   8.359409  10.313801  10.118373   8.500835
    41  H   10.957696   9.420094  10.770610  10.701861   8.510889
    42  H   10.338139   8.680812  10.246875   9.905344   8.330538
    43  H    7.388935   6.014677   6.995344   7.129064   4.721845
    44  H   11.168876   9.678887  10.410041  10.284180   8.089895
    45  H   10.319166   9.068996   9.047554   9.119282   6.620127
    46  O    8.563954   7.839582   6.676792   7.207194   4.267941
    47  H    9.366607   8.707113   7.434622   8.080936   4.943979
    48  H    8.547967   7.873887   6.529802   6.948522   4.474242
    49  Mg   7.346772   6.418365   5.911882   6.391319   3.225368
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554529   0.000000
    38  H    6.771599   5.662816   0.000000
    39  H    7.934828   6.635831   1.783790   0.000000
    40  H    8.527567   7.294637   1.767360   1.767505   0.000000
    41  H    8.855704   6.989491   3.094103   2.536055   2.490725
    42  H    7.846027   6.087613   2.536802   3.094191   2.490074
    43  H    5.682567   4.186144   2.677944   2.721390   4.004799
    44  H    8.140079   5.777305   4.751322   4.734396   5.005484
    45  H    7.149352   4.635359   5.968820   5.958356   6.763683
    46  O    6.032360   4.192255   7.585426   7.580177   8.841208
    47  H    7.002026   5.152322   8.198137   8.016773   9.335243
    48  H    5.751452   4.027205   8.125864   8.289769   9.461258
    49  Mg   5.166325   3.391201   5.749180   5.755412   7.079620
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760450   0.000000
    43  H    3.826909   3.797812   0.000000
    44  H    2.879850   2.907697   4.220025   0.000000
    45  H    4.943030   4.956552   4.250829   2.552371   0.000000
    46  O    7.646777   7.653339   5.064332   5.952684   3.578479
    47  H    7.969892   8.151322   5.647242   6.224911   3.794295
    48  H    8.317289   8.157526   5.699133   6.466964   4.049857
    49  Mg   6.241389   6.237176   3.152083   5.185324   3.451087
                   46         47         48         49
    46  O    0.000000
    47  H    0.978086   0.000000
    48  H    0.978228   1.604342   0.000000
    49  Mg   2.011791   2.699103   2.686298   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.422288   -3.062302   -1.706236
      2          6           0        3.957904   -3.374396   -0.256742
      3          6           0        2.584433   -2.840566    0.036844
      4          6           0        2.149914   -1.764490    0.793000
      5          7           0        1.414822   -3.370818   -0.528286
      6          6           0        0.339662   -2.635898   -0.124900
      7          7           0        0.747800   -1.633522    0.683646
      8          6           0        3.020137    3.772361   -2.222796
      9          6           0        3.011902    3.955875   -0.680390
     10          6           0        1.862245    3.249043   -0.014304
     11          6           0        1.680081    1.924400    0.347197
     12          7           0        0.654926    3.876624    0.325713
     13          6           0       -0.200846    2.961259    0.864659
     14          7           0        0.390155    1.745972    0.894071
     15          6           0       -4.122995   -0.272306   -3.230014
     16          6           0       -4.913420   -0.415643   -1.912317
     17          6           0       -4.032045   -0.381238   -0.692650
     18          6           0       -2.664533   -0.223861   -0.539905
     19          7           0       -4.519971   -0.518449    0.616868
     20          6           0       -3.483498   -0.445736    1.500369
     21          7           0       -2.324289   -0.265882    0.832386
     22          1           0        5.432921   -3.453292   -1.863977
     23          1           0        4.443567   -1.982006   -1.892635
     24          1           0        3.768365   -3.527227   -2.455431
     25          1           0        4.661210   -2.930909    0.456688
     26          1           0        3.985149   -4.459453   -0.085812
     27          1           0        2.746268   -1.106157    1.405666
     28          1           0        1.376505   -4.182496   -1.135824
     29          1           0       -0.678132   -2.842377   -0.417099
     30          1           0        3.104292    2.713440   -2.495152
     31          1           0        3.875589    4.302272   -2.655174
     32          1           0        2.108417    4.173830   -2.681823
     33          1           0        3.951693    3.573706   -0.265049
     34          1           0        2.980225    5.026367   -0.437267
     35          1           0        2.375959    1.108651    0.234234
     36          1           0        0.454938    4.863236    0.197067
     37          1           0       -1.198153    3.195719    1.203196
     38          1           0       -3.585119    0.682687   -3.275035
     39          1           0       -3.402676   -1.089786   -3.358469
     40          1           0       -4.811213   -0.303053   -4.080375
     41          1           0       -5.477629   -1.359529   -1.925507
     42          1           0       -5.659100    0.389641   -1.843919
     43          1           0       -1.927027   -0.070481   -1.311657
     44          1           0       -5.494783   -0.651681    0.865943
     45          1           0       -3.598672   -0.526642    2.569976
     46          8           0       -0.139403   -0.198069    3.424964
     47          1           0       -0.097654   -1.025369    3.945046
     48          1           0        0.025740    0.573146    4.003657
     49         12           0       -0.371411   -0.085349    1.429778
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2024468      0.1560795      0.1179288
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1767.9063547833 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12308 LenP2D=   47563.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.57D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.002381    0.000095    0.001589 Ang=  -0.33 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400743704     A.U. after   10 cycles
            NFock= 10  Conv=0.35D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12308 LenP2D=   47563.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000028436   -0.000104680    0.000112753
      3        6          -0.000199695    0.000212867   -0.000153907
      4        6           0.000174037    0.000012225    0.000183653
      5        7           0.000180121   -0.000211964   -0.000137459
      6        6          -0.000181472    0.000255973    0.000148156
      7        7           0.000178001   -0.000283014    0.000160843
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000008813    0.000099337   -0.000055687
     10        6          -0.000065286    0.000043397   -0.000097157
     11        6           0.000217114    0.000047351    0.000067024
     12        7          -0.000141365   -0.000046710   -0.000159869
     13        6           0.000033739   -0.000173599    0.000327306
     14        7          -0.000275375    0.000097974    0.000192187
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000012597   -0.000015345   -0.000037446
     17        6          -0.000056967   -0.000044806    0.000054145
     18        6           0.000072547    0.000088049   -0.000078004
     19        7           0.000077678   -0.000030306   -0.000050369
     20        6          -0.000186445   -0.000360266   -0.000039098
     21        7           0.000228029    0.000183825    0.000292045
     22        1           0.000012432   -0.000006215   -0.000006181
     23        1           0.000015374   -0.000168760   -0.000034283
     24        1          -0.000110482    0.000061199   -0.000101197
     25        1           0.000106966   -0.000066781    0.000074927
     26        1           0.000042702    0.000143939    0.000035530
     27        1           0.000067883   -0.000072065    0.000051645
     28        1          -0.000086635    0.000067067   -0.000005910
     29        1          -0.000126738    0.000060217   -0.000050786
     30        1          -0.000001341    0.000127938   -0.000068815
     31        1           0.000024060    0.000008758   -0.000007765
     32        1          -0.000107160   -0.000041563   -0.000014636
     33        1           0.000150274   -0.000009486    0.000056004
     34        1          -0.000058680   -0.000114402    0.000028877
     35        1           0.000156456    0.000149478   -0.000044231
     36        1          -0.000076839   -0.000111227    0.000016734
     37        1          -0.000103432   -0.000089395    0.000180546
     38        1           0.000010007    0.000000858   -0.000005287
     39        1          -0.000001344    0.000009313   -0.000014909
     40        1           0.000006726    0.000012791   -0.000003971
     41        1           0.000024642    0.000038133   -0.000023453
     42        1          -0.000015969    0.000036777    0.000027521
     43        1          -0.000019497   -0.000046830   -0.000032310
     44        1          -0.000006575   -0.000004299    0.000011914
     45        1          -0.000007644    0.000049338   -0.000006510
     46        8           0.000120822    0.000389425   -0.001745946
     47        1          -0.000159238   -0.000089015    0.000468157
     48        1          -0.000036997   -0.000207402    0.000158754
     49       12           0.000042154    0.000118628    0.000245389
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001745946 RMS     0.000189678

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001056417 RMS     0.000114439
 Search for a local minimum.
 Step number  20 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20
 DE= -5.04D-05 DEPred=-2.47D-05 R= 2.04D+00
 TightC=F SS=  1.41D+00  RLast= 1.31D-01 DXNew= 3.4847D+00 3.9255D-01
 Trust test= 2.04D+00 RLast= 1.31D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00091   0.00165   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00276   0.00664   0.00755   0.00907   0.01026
     Eigenvalues ---    0.01433   0.01450   0.01472   0.01572   0.01782
     Eigenvalues ---    0.01840   0.01854   0.01869   0.01897   0.01916
     Eigenvalues ---    0.01937   0.02012   0.02144   0.02236   0.02279
     Eigenvalues ---    0.02290   0.02453   0.02746   0.03354   0.03577
     Eigenvalues ---    0.03978   0.04036   0.04270   0.05241   0.05297
     Eigenvalues ---    0.05306   0.05353   0.05353   0.05366   0.05545
     Eigenvalues ---    0.05554   0.05568   0.05687   0.06570   0.06879
     Eigenvalues ---    0.08143   0.09431   0.09442   0.09452   0.09525
     Eigenvalues ---    0.11541   0.12180   0.12356   0.12854   0.12901
     Eigenvalues ---    0.12908   0.13987   0.15974   0.15989   0.15993
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16003
     Eigenvalues ---    0.16005   0.16007   0.16026   0.16060   0.16104
     Eigenvalues ---    0.16733   0.17241   0.18219   0.20128   0.22088
     Eigenvalues ---    0.22446   0.22758   0.22790   0.23104   0.23420
     Eigenvalues ---    0.23612   0.24002   0.24657   0.24870   0.24886
     Eigenvalues ---    0.25963   0.27414   0.27863   0.28037   0.31823
     Eigenvalues ---    0.31960   0.32213   0.33710   0.33718   0.33772
     Eigenvalues ---    0.33806   0.33884   0.33981   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34112   0.34137   0.34226   0.34238
     Eigenvalues ---    0.34323   0.34912   0.35753   0.36153   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37680   0.39292   0.39645
     Eigenvalues ---    0.40472   0.42781   0.43028   0.43213   0.45378
     Eigenvalues ---    0.45421   0.45518   0.45569   0.45578   0.47055
     Eigenvalues ---    0.49468   0.49529   0.49863   0.52045   0.53364
     Eigenvalues ---    0.54362   0.54906   0.606271000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-9.98425432D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.49197   -1.54254   -0.42910    0.57118   -0.09151
 Iteration  1 RMS(Cart)=  0.02919877 RMS(Int)=  0.00028147
 Iteration  2 RMS(Cart)=  0.00040468 RMS(Int)=  0.00003102
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00003102
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00001   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00428  -0.00005   0.00000   0.00000   0.00000  -5.00428
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86640  -0.00013   0.00000   0.00000   0.00000  -3.86640
    Y8        7.95294   0.00006   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348  -0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00005   0.00000   0.00000   0.00000   9.87686
   Y15        0.52825   0.00001   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240  -0.00004   0.00000   0.00000   0.00000   4.60240
    R1        2.93613  -0.00014   0.00059  -0.00049   0.00009   2.93622
    R2        2.06934  -0.00001   0.00000  -0.00002  -0.00005   2.06929
    R3        2.07202  -0.00017   0.00046  -0.00040   0.00010   2.07212
    R4        2.07445  -0.00016   0.00038  -0.00037   0.00001   2.07446
    R5        2.83937   0.00003  -0.00009   0.00002  -0.00004   2.83933
    R6        2.07035  -0.00015   0.00039  -0.00039   0.00000   2.07035
    R7        2.07639  -0.00015   0.00049  -0.00039   0.00009   2.07648
    R8        2.61747  -0.00009  -0.00049   0.00005  -0.00042   2.61705
    R9        2.65137   0.00000   0.00152  -0.00047   0.00104   2.65241
   R10        2.66916  -0.00006   0.00114  -0.00018   0.00099   2.67015
   R11        2.03915  -0.00011   0.00040  -0.00033   0.00006   2.03922
   R12        2.57641  -0.00007  -0.00088   0.00002  -0.00086   2.57555
   R13        1.91730  -0.00007   0.00017  -0.00012   0.00004   1.91734
   R14        2.55294  -0.00025   0.00088  -0.00060   0.00028   2.55321
   R15        2.03873  -0.00014   0.00033  -0.00033   0.00000   2.03874
   R16        3.87564   0.00017  -0.00103   0.00110   0.00011   3.87574
   R17        2.93532  -0.00005   0.00074  -0.00041   0.00033   2.93566
   R18        2.07231  -0.00014   0.00030  -0.00033   0.00000   2.07231
   R19        2.06971  -0.00002   0.00001  -0.00002   0.00000   2.06971
   R20        2.07278  -0.00012   0.00027  -0.00024   0.00000   2.07278
   R21        2.84402  -0.00011  -0.00047   0.00014  -0.00033   2.84368
   R22        2.07162  -0.00014   0.00023  -0.00029  -0.00006   2.07155
   R23        2.07532  -0.00012   0.00030  -0.00026   0.00004   2.07535
   R24        2.61749  -0.00008  -0.00021  -0.00004  -0.00022   2.61726
   R25        2.65040  -0.00028   0.00139  -0.00086   0.00049   2.65089
   R26        2.66901  -0.00018  -0.00002  -0.00012  -0.00011   2.66890
   R27        2.03745  -0.00022   0.00057  -0.00055   0.00002   2.03747
   R28        2.57773  -0.00012  -0.00094   0.00022  -0.00076   2.57697
   R29        1.91781  -0.00012   0.00033  -0.00026   0.00007   1.91788
   R30        2.55433  -0.00032   0.00150  -0.00095   0.00056   2.55488
   R31        2.03898  -0.00020   0.00049  -0.00043   0.00006   2.03904
   R32        3.88232   0.00009  -0.00545   0.00126  -0.00419   3.87813
   R33        2.91633   0.00003  -0.00025   0.00009  -0.00016   2.91618
   R34        2.07298   0.00000   0.00007  -0.00003   0.00003   2.07301
   R35        2.07322  -0.00001  -0.00003  -0.00003  -0.00005   2.07318
   R36        2.06811   0.00000   0.00004   0.00002   0.00006   2.06817
   R37        2.84439  -0.00002   0.00006  -0.00006   0.00001   2.84440
   R38        2.07821  -0.00002  -0.00004  -0.00001  -0.00005   2.07816
   R39        2.07801   0.00001   0.00012  -0.00001   0.00011   2.07812
   R40        2.61725  -0.00006  -0.00014   0.00000  -0.00014   2.61710
   R41        2.65353   0.00007   0.00030   0.00004   0.00033   2.65386
   R42        2.67295  -0.00012   0.00045  -0.00028   0.00018   2.67313
   R43        2.03796  -0.00003   0.00004  -0.00004   0.00000   2.03797
   R44        2.57734   0.00007  -0.00051   0.00020  -0.00031   2.57703
   R45        1.91791  -0.00001   0.00000   0.00001   0.00001   1.91791
   R46        2.55100  -0.00003   0.00026  -0.00009   0.00018   2.55118
   R47        2.03869   0.00000   0.00002   0.00000   0.00001   2.03870
   R48        3.87426   0.00010  -0.00047   0.00019  -0.00028   3.87398
   R49        1.84832  -0.00010   0.00048  -0.00009   0.00039   1.84870
   R50        1.84858  -0.00024   0.00016  -0.00041  -0.00025   1.84833
   R51        3.80173   0.00106   0.00590   0.00173   0.00763   3.80937
    A1        1.91613   0.00000  -0.00027   0.00013  -0.00012   1.91601
    A2        1.94153  -0.00003   0.00021  -0.00020  -0.00001   1.94152
    A3        1.95366  -0.00001   0.00010   0.00001   0.00011   1.95377
    A4        1.88534   0.00002  -0.00034   0.00019  -0.00015   1.88519
    A5        1.87574   0.00001   0.00032  -0.00016   0.00018   1.87592
    A6        1.88895   0.00001  -0.00003   0.00003  -0.00002   1.88894
    A7        1.96506   0.00016   0.00003   0.00002   0.00014   1.96521
    A8        1.91168  -0.00006  -0.00006   0.00003  -0.00005   1.91163
    A9        1.91354  -0.00004   0.00013  -0.00012  -0.00004   1.91350
   A10        1.89204  -0.00003   0.00094   0.00002   0.00094   1.89298
   A11        1.92103  -0.00007  -0.00092   0.00006  -0.00089   1.92014
   A12        1.85722   0.00003  -0.00011   0.00000  -0.00010   1.85712
   A13        2.30427   0.00023   0.00250   0.00043   0.00294   2.30721
   A14        2.15202  -0.00014  -0.00237  -0.00021  -0.00259   2.14943
   A15        1.82553  -0.00009  -0.00012  -0.00011  -0.00025   1.82528
   A16        1.91897   0.00009  -0.00002   0.00025   0.00024   1.91921
   A17        2.22756  -0.00006   0.00075  -0.00028   0.00046   2.22802
   A18        2.13648  -0.00004  -0.00066   0.00004  -0.00064   2.13585
   A19        1.91187  -0.00003   0.00029  -0.00024   0.00005   1.91193
   A20        2.18342  -0.00006  -0.00027  -0.00019  -0.00047   2.18296
   A21        2.18784   0.00009  -0.00003   0.00043   0.00040   2.18824
   A22        1.91643   0.00010  -0.00006   0.00049   0.00045   1.91688
   A23        2.16599   0.00001   0.00063  -0.00011   0.00051   2.16650
   A24        2.20076  -0.00011  -0.00057  -0.00038  -0.00097   2.19979
   A25        1.85192  -0.00007  -0.00007  -0.00044  -0.00054   1.85138
   A26        2.19389   0.00006  -0.00022   0.00040   0.00019   2.19408
   A27        2.23061   0.00000  -0.00115   0.00000  -0.00119   2.22942
   A28        1.94025  -0.00003  -0.00015  -0.00018  -0.00034   1.93991
   A29        1.91664   0.00001  -0.00017   0.00002  -0.00015   1.91648
   A30        1.94755   0.00001  -0.00002   0.00029   0.00028   1.94783
   A31        1.88516   0.00002   0.00013   0.00007   0.00018   1.88534
   A32        1.88944   0.00001   0.00004  -0.00001   0.00003   1.88948
   A33        1.88275  -0.00001   0.00018  -0.00018   0.00001   1.88277
   A34        1.96930  -0.00008   0.00017   0.00010   0.00026   1.96956
   A35        1.90761   0.00004   0.00004  -0.00012  -0.00005   1.90756
   A36        1.91255  -0.00001   0.00049  -0.00038   0.00010   1.91265
   A37        1.90018   0.00000  -0.00079   0.00020  -0.00058   1.89959
   A38        1.91537   0.00006  -0.00001   0.00028   0.00028   1.91564
   A39        1.85528  -0.00001   0.00008  -0.00010  -0.00002   1.85526
   A40        2.29846   0.00012  -0.00027   0.00064   0.00042   2.29888
   A41        2.15882  -0.00004   0.00012  -0.00005   0.00000   2.15882
   A42        1.82497  -0.00008   0.00029  -0.00068  -0.00038   1.82459
   A43        1.91982   0.00008  -0.00032   0.00085   0.00053   1.92035
   A44        2.22855  -0.00002  -0.00054  -0.00049  -0.00103   2.22752
   A45        2.13465  -0.00005   0.00077  -0.00035   0.00042   2.13508
   A46        1.91299  -0.00001  -0.00006   0.00017   0.00011   1.91311
   A47        2.18207  -0.00005   0.00049  -0.00044   0.00005   2.18211
   A48        2.18809   0.00006  -0.00043   0.00027  -0.00016   2.18793
   A49        1.91519   0.00010  -0.00024   0.00046   0.00027   1.91546
   A50        2.16280  -0.00001   0.00089  -0.00007   0.00079   2.16359
   A51        2.20517  -0.00009  -0.00067  -0.00038  -0.00108   2.20410
   A52        1.85179  -0.00010   0.00030  -0.00079  -0.00053   1.85126
   A53        2.15571   0.00017  -0.00091   0.00082  -0.00008   2.15564
   A54        2.27187  -0.00008   0.00216   0.00021   0.00215   2.27402
   A55        1.94662  -0.00001   0.00007  -0.00002   0.00006   1.94668
   A56        1.94663  -0.00001   0.00029  -0.00005   0.00023   1.94686
   A57        1.91638   0.00000  -0.00001  -0.00002  -0.00002   1.91636
   A58        1.89858   0.00001  -0.00011   0.00004  -0.00007   1.89852
   A59        1.87645   0.00000  -0.00047  -0.00007  -0.00054   1.87591
   A60        1.87651   0.00001   0.00021   0.00013   0.00032   1.87683
   A61        1.97126  -0.00007   0.00043  -0.00030   0.00014   1.97139
   A62        1.90948   0.00003   0.00036   0.00001   0.00037   1.90985
   A63        1.90965  -0.00001  -0.00021   0.00000  -0.00022   1.90943
   A64        1.90684   0.00003  -0.00027   0.00025  -0.00002   1.90681
   A65        1.90703   0.00002  -0.00025   0.00006  -0.00019   1.90684
   A66        1.85603  -0.00001  -0.00009   0.00000  -0.00009   1.85594
   A67        2.30518  -0.00007   0.00081  -0.00038   0.00043   2.30561
   A68        2.15313   0.00007  -0.00069   0.00027  -0.00042   2.15271
   A69        1.82487   0.00001  -0.00011   0.00011  -0.00001   1.82486
   A70        1.91892   0.00001   0.00007  -0.00005   0.00004   1.91896
   A71        2.22998   0.00003   0.00003   0.00023   0.00025   2.23022
   A72        2.13413  -0.00004  -0.00013  -0.00015  -0.00029   2.13383
   A73        1.91223  -0.00005   0.00015  -0.00019  -0.00003   1.91220
   A74        2.18395   0.00002  -0.00020   0.00011  -0.00009   2.18386
   A75        2.18701   0.00003   0.00004   0.00008   0.00012   2.18713
   A76        1.91680  -0.00004   0.00013  -0.00001   0.00012   1.91692
   A77        2.16171   0.00003   0.00005   0.00014   0.00018   2.16190
   A78        2.20466   0.00001  -0.00017  -0.00012  -0.00030   2.20436
   A79        1.85196   0.00007  -0.00024   0.00014  -0.00012   1.85184
   A80        2.10507   0.00014   0.00018   0.00007   0.00019   2.10526
   A81        2.32610  -0.00021  -0.00009  -0.00026  -0.00040   2.32570
   A82        1.92311   0.00021  -0.00205   0.00067  -0.00142   1.92169
   A83        2.18911  -0.00050  -0.00345  -0.00418  -0.00768   2.18143
   A84        2.16758   0.00027   0.00450   0.00316   0.00761   2.17519
   A85        1.95599  -0.00027  -0.00306  -0.00032  -0.00335   1.95264
   A86        1.92553  -0.00014  -0.00167  -0.00169  -0.00340   1.92213
   A87        1.82924   0.00027  -0.00234  -0.00270  -0.00511   1.82412
   A88        1.93437   0.00018   0.00061  -0.00166  -0.00110   1.93327
   A89        1.83983   0.00015   0.01053   0.00576   0.01626   1.85609
   A90        1.97567  -0.00018  -0.00378   0.00089  -0.00293   1.97274
    D1        3.12232   0.00001   0.00080   0.00027   0.00107   3.12339
    D2        1.01581  -0.00001  -0.00037   0.00021  -0.00018   1.01563
    D3       -1.01601   0.00001  -0.00027   0.00027  -0.00001  -1.01602
    D4        1.03645   0.00000   0.00127   0.00007   0.00134   1.03779
    D5       -1.07006  -0.00002   0.00010   0.00001   0.00009  -1.06997
    D6       -3.10188   0.00000   0.00019   0.00008   0.00026  -3.10162
    D7       -1.07928   0.00002   0.00109   0.00016   0.00129  -1.07799
    D8        3.09739  -0.00001  -0.00008   0.00010   0.00004   3.09743
    D9        1.06557   0.00001   0.00001   0.00017   0.00021   1.06579
   D10       -1.85126   0.00002  -0.00381  -0.00183  -0.00568  -1.85694
   D11        1.22493   0.00004  -0.00369   0.00062  -0.00308   1.22185
   D12        0.26648   0.00002  -0.00323  -0.00177  -0.00500   0.26148
   D13       -2.94051   0.00005  -0.00310   0.00068  -0.00241  -2.94292
   D14        2.29127   0.00000  -0.00332  -0.00174  -0.00508   2.28619
   D15       -0.91572   0.00003  -0.00320   0.00072  -0.00248  -0.91820
   D16        3.07697   0.00006   0.00175  -0.00141   0.00039   3.07736
   D17       -0.08436   0.00000   0.00552  -0.00082   0.00470  -0.07965
   D18       -0.00815   0.00004   0.00172  -0.00352  -0.00176  -0.00991
   D19        3.11371  -0.00002   0.00549  -0.00294   0.00255   3.11626
   D20       -3.08849  -0.00002  -0.00181  -0.00043  -0.00228  -3.09076
   D21        0.06331  -0.00005  -0.00035  -0.00065  -0.00102   0.06230
   D22        0.00292   0.00001  -0.00160   0.00147  -0.00015   0.00277
   D23       -3.12847  -0.00002  -0.00014   0.00125   0.00111  -3.12736
   D24        0.01043  -0.00008  -0.00123   0.00430   0.00303   0.01347
   D25       -3.01420  -0.00006   0.01103   0.00472   0.01571  -2.99849
   D26       -3.11264  -0.00002  -0.00479   0.00376  -0.00102  -3.11366
   D27        0.14591   0.00000   0.00748   0.00417   0.01165   0.15756
   D28        0.00359  -0.00007   0.00090   0.00120   0.00210   0.00569
   D29       -3.13530   0.00000   0.00372  -0.00041   0.00334  -3.13196
   D30        3.13495  -0.00004  -0.00056   0.00141   0.00083   3.13578
   D31       -0.00394   0.00003   0.00226  -0.00020   0.00207  -0.00187
   D32       -0.00844   0.00009   0.00019  -0.00331  -0.00310  -0.01153
   D33        3.01293   0.00007  -0.01236  -0.00370  -0.01598   2.99694
   D34        3.13038   0.00002  -0.00270  -0.00165  -0.00436   3.12602
   D35       -0.13144   0.00000  -0.01525  -0.00205  -0.01725  -0.14869
   D36        0.87153   0.00011   0.00051   0.00830   0.00887   0.88040
   D37        3.03597   0.00004  -0.00213   0.00467   0.00257   3.03854
   D38       -1.11498  -0.00009  -0.00900   0.00319  -0.00581  -1.12079
   D39       -2.12768   0.00015   0.01537   0.00883   0.02422  -2.10347
   D40        0.03676   0.00008   0.01272   0.00519   0.01791   0.05467
   D41        2.16898  -0.00006   0.00586   0.00371   0.00954   2.17852
   D42       -1.05341   0.00002   0.00175  -0.00236  -0.00064  -1.05404
   D43        1.06340  -0.00001   0.00088  -0.00212  -0.00125   1.06215
   D44        3.09000   0.00000   0.00128  -0.00252  -0.00124   3.08875
   D45       -3.13857   0.00001   0.00179  -0.00234  -0.00054  -3.13912
   D46       -1.02177  -0.00002   0.00092  -0.00210  -0.00115  -1.02292
   D47        1.00483  -0.00001   0.00132  -0.00250  -0.00115   1.00368
   D48        1.05782   0.00001   0.00169  -0.00231  -0.00064   1.05718
   D49       -3.10857  -0.00001   0.00082  -0.00206  -0.00125  -3.10981
   D50       -1.08196   0.00000   0.00122  -0.00247  -0.00125  -1.08321
   D51        1.40847   0.00004   0.01699   0.00519   0.02222   1.43068
   D52       -1.67912   0.00009   0.01301   0.00804   0.02109  -1.65803
   D53       -0.71255   0.00005   0.01739   0.00513   0.02252  -0.69003
   D54        2.48305   0.00009   0.01341   0.00798   0.02140   2.50445
   D55       -2.73651   0.00002   0.01774   0.00499   0.02273  -2.71379
   D56        0.45908   0.00007   0.01376   0.00783   0.02160   0.48068
   D57       -3.09384   0.00001  -0.00171   0.00079  -0.00091  -3.09474
   D58        0.02910   0.00005  -0.00673   0.00135  -0.00537   0.02373
   D59        0.00134  -0.00003   0.00171  -0.00165   0.00006   0.00140
   D60        3.12428   0.00001  -0.00331  -0.00109  -0.00440   3.11987
   D61        3.10040  -0.00011   0.00239  -0.00133   0.00105   3.10145
   D62       -0.05036  -0.00001   0.00248  -0.00081   0.00167  -0.04870
   D63        0.00047  -0.00008  -0.00067   0.00084   0.00016   0.00063
   D64        3.13289   0.00002  -0.00057   0.00135   0.00078   3.13367
   D65       -0.00265   0.00013  -0.00214   0.00188  -0.00026  -0.00291
   D66        3.05378   0.00008   0.01474   0.00449   0.01919   3.07298
   D67       -3.12678   0.00009   0.00257   0.00135   0.00394  -3.12284
   D68       -0.07034   0.00004   0.01945   0.00396   0.02340  -0.04694
   D69       -0.00218   0.00016  -0.00067   0.00032  -0.00034  -0.00252
   D70       -3.13698   0.00007   0.00083   0.00055   0.00138  -3.13560
   D71       -3.13456   0.00006  -0.00077  -0.00020  -0.00096  -3.13552
   D72        0.01382  -0.00003   0.00073   0.00003   0.00076   0.01459
   D73        0.00291  -0.00017   0.00169  -0.00132   0.00036   0.00328
   D74       -3.04574  -0.00014  -0.01652  -0.00420  -0.02074  -3.06648
   D75        3.13751  -0.00008   0.00015  -0.00155  -0.00140   3.13611
   D76        0.08885  -0.00005  -0.01806  -0.00444  -0.02251   0.06635
   D77       -0.23537  -0.00013  -0.00257  -0.00925  -0.01174  -0.24712
   D78       -2.39487   0.00013   0.00143  -0.00558  -0.00410  -2.39897
   D79        1.74461   0.00015  -0.00084  -0.00935  -0.01026   1.73435
   D80        2.79907  -0.00018   0.01851  -0.00600   0.01260   2.81167
   D81        0.63958   0.00007   0.02252  -0.00233   0.02024   0.65981
   D82       -1.50413   0.00009   0.02024  -0.00610   0.01409  -1.49005
   D83       -1.06258   0.00001  -0.00165   0.00012  -0.00152  -1.06410
   D84        3.09266  -0.00001  -0.00185   0.00000  -0.00186   3.09080
   D85        1.06574  -0.00001  -0.00183  -0.00001  -0.00183   1.06391
   D86        1.06419   0.00001  -0.00153   0.00012  -0.00140   1.06278
   D87       -1.06376  -0.00001  -0.00174   0.00000  -0.00174  -1.06550
   D88       -3.09068  -0.00001  -0.00171   0.00000  -0.00172  -3.09239
   D89       -3.14075   0.00002  -0.00110   0.00023  -0.00087   3.14157
   D90        1.01449   0.00000  -0.00131   0.00012  -0.00120   1.01329
   D91       -1.01242   0.00000  -0.00128   0.00011  -0.00118  -1.01361
   D92        0.02209   0.00001   0.01386   0.00512   0.01896   0.04105
   D93       -3.11991   0.00000   0.01364   0.00488   0.01850  -3.10141
   D94        2.15152   0.00003   0.01441   0.00510   0.01951   2.17103
   D95       -0.99048   0.00001   0.01419   0.00487   0.01906  -0.97142
   D96       -2.10771   0.00005   0.01401   0.00528   0.01929  -2.08842
   D97        1.03348   0.00003   0.01379   0.00505   0.01883   1.05231
   D98       -3.14054  -0.00007  -0.00079   0.00056  -0.00024  -3.14078
   D99        0.02028  -0.00003   0.00151  -0.00116   0.00034   0.02062
   D100       0.00141  -0.00005  -0.00059   0.00077   0.00016   0.00156
   D101      -3.12096  -0.00001   0.00170  -0.00095   0.00073  -3.12023
   D102       3.14118   0.00004   0.00080  -0.00155  -0.00073   3.14044
   D103       0.00005   0.00002   0.00003  -0.00040  -0.00037  -0.00032
   D104      -0.00073   0.00002   0.00064  -0.00173  -0.00108  -0.00181
   D105       3.14133   0.00001  -0.00014  -0.00058  -0.00071   3.14061
   D106      -0.00158   0.00007   0.00034   0.00046   0.00082  -0.00076
   D107       3.12972   0.00004  -0.01105  -0.00403  -0.01512   3.11461
   D108       3.12204   0.00003  -0.00180   0.00207   0.00029   3.12232
   D109      -0.02984   0.00000  -0.01319  -0.00242  -0.01565  -0.04549
   D110      -0.00024   0.00002  -0.00045   0.00212   0.00166   0.00142
   D111      -3.13813  -0.00003  -0.00183   0.00057  -0.00128  -3.13941
   D112       3.14089   0.00003   0.00032   0.00096   0.00129  -3.14101
   D113       0.00300  -0.00002  -0.00105  -0.00059  -0.00165   0.00135
   D114       0.00109  -0.00005   0.00007  -0.00157  -0.00150  -0.00041
   D115      -3.12834  -0.00002   0.01363   0.00374   0.01732  -3.11102
   D116       3.13887   0.00000   0.00149   0.00004   0.00153   3.14040
   D117       0.00944   0.00003   0.01505   0.00535   0.02036   0.02979
   D118      -1.08597   0.00006  -0.01845  -0.00767  -0.02617  -1.11214
   D119       1.09089  -0.00027  -0.02320  -0.01048  -0.03368   1.05721
   D120      -3.12942  -0.00007  -0.01193  -0.00370  -0.01566   3.13811
   D121       2.04205   0.00002  -0.03356  -0.01359  -0.04719   1.99486
   D122      -2.06428  -0.00030  -0.03831  -0.01641  -0.05470  -2.11897
   D123      -0.00140  -0.00010  -0.02704  -0.00963  -0.03667  -0.03808
   D124      -0.67204   0.00016   0.03947   0.02265   0.06219  -0.60986
   D125      -2.73898   0.00027   0.03952   0.02165   0.06102  -2.67796
   D126       1.42716   0.00005   0.03376   0.01932   0.05315   1.48031
   D127       2.37248  -0.00007   0.02498   0.01767   0.04273   2.41521
   D128       0.30555   0.00005   0.02503   0.01668   0.04156   0.34711
   D129      -1.81150  -0.00017   0.01927   0.01435   0.03369  -1.77781
         Item               Value     Threshold  Converged?
 Maximum Force            0.001056     0.000450     NO 
 RMS     Force            0.000116     0.000300     YES
 Maximum Displacement     0.196976     0.001800     NO 
 RMS     Displacement     0.029163     0.001200     NO 
 Predicted change in Energy=-3.066818D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384220   -2.648153    3.075852
      2          6           0       -3.242266   -3.093161    1.593941
      3          6           0       -1.980060   -2.584775    0.956825
      4          6           0       -1.744827   -1.587761    0.024874
      5          7           0       -0.703250   -3.055832    1.300241
      6          6           0        0.241059   -2.363153    0.603080
      7          7           0       -0.355271   -1.443400   -0.186809
      8          6           0       -2.046012    4.208515    2.700644
      9          6           0       -2.392581    4.226824    1.186424
     10          6           0       -1.395583    3.471645    0.349666
     11          6           0       -1.260375    2.121569    0.071768
     12          7           0       -0.307575    4.075277   -0.298167
     13          6           0        0.434979    3.122108   -0.930378
     14          7           0       -0.115310    1.904229   -0.725883
     15          6           0        5.226609    0.279540    2.435483
     16          6           0        5.709660    0.000976    0.996578
     17          6           0        4.581252   -0.078279    0.003593
     18          6           0        3.213409    0.092667    0.136870
     19          7           0        4.769698   -0.368937   -1.357377
     20          6           0        3.564244   -0.370893   -1.995009
     21          7           0        2.579850   -0.091498   -1.114395
     22          1           0       -4.325373   -3.026928    3.487962
     23          1           0       -3.391197   -1.555163    3.163495
     24          1           0       -2.570113   -3.037562    3.700879
     25          1           0       -4.096170   -2.721839    1.016650
     26          1           0       -3.279362   -4.189639    1.532498
     27          1           0       -2.474451   -0.991545   -0.501097
     28          1           0       -0.515677   -3.804636    1.958684
     29          1           0        1.302383   -2.540434    0.681101
     30          1           0       -2.025287    3.183331    3.089408
     31          1           0       -2.802287    4.768274    3.261243
     32          1           0       -1.070781    4.670423    2.897319
     33          1           0       -3.385529    3.787112    1.036748
     34          1           0       -2.459630    5.265694    0.836618
     35          1           0       -1.891509    1.314130    0.406720
     36          1           0       -0.110452    5.070845   -0.300781
     37          1           0        1.329401    3.331828   -1.496328
     38          1           0        4.699572    1.239139    2.504654
     39          1           0        4.562809   -0.514899    2.798547
     40          1           0        6.085410    0.326595    3.112255
     41          1           0        6.276697   -0.941073    0.977049
     42          1           0        6.410208    0.790176    0.687185
     43          1           0        2.663120    0.346890    1.028834
     44          1           0        5.666266   -0.550251   -1.797086
     45          1           0        3.441520   -0.569957   -3.048192
     46          8           0       -0.116222   -0.253321   -3.164883
     47          1           0       -0.293603   -1.127381   -3.566890
     48          1           0       -0.391379    0.459604   -3.775373
     49         12           0        0.540997    0.041028   -1.282068
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553783   0.000000
     3  C    2.542824   1.502510   0.000000
     4  C    3.622224   2.640174   1.384884   0.000000
     5  N    3.241388   2.556218   1.403593   2.206054   0.000000
     6  C    4.397554   3.694356   2.260005   2.208913   1.362922
     7  N    4.612041   3.771939   2.291414   1.412981   2.220888
     8  C    6.996104   7.481328   7.013846   6.391187   7.518967
     9  C    7.198514   7.380394   6.827941   5.964745   7.476889
    10  C    6.988469   6.932181   6.114776   5.081836   6.632562
    11  C    6.023744   5.782587   4.842618   3.741126   5.350235
    12  N    8.127377   7.973643   6.980580   5.851500   7.318755
    13  C    7.995753   7.650090   6.477844   5.277019   6.666195
    14  N    6.772233   6.335088   5.143924   3.925934   5.390088
    15  C    9.117447   9.154515   7.894733   7.609124   6.897587
    16  C    9.697419   9.490390   8.112921   7.683598   7.110675
    17  C    8.915816   8.533824   7.088158   6.503711   6.202667
    18  C    7.725181   7.344950   5.900266   5.236457   5.158168
    19  N    9.556920   8.962323   7.471593   6.770168   6.650977
    20  C    8.898353   8.162100   6.659872   5.809210   6.023211
    21  N    7.724298   7.088166   5.594565   4.715884   5.039493
    22  H    1.095022   2.182847   3.478886   4.552296   4.231635
    23  H    1.096521   2.202525   2.814392   3.544367   3.598442
    24  H    1.097756   2.212254   2.843064   4.036835   3.041147
    25  H    2.180048   1.095581   2.121388   2.792591   3.421093
    26  H    2.183830   1.098825   2.143636   3.376018   2.824149
    27  H    4.045564   3.065210   2.215478   1.079106   3.262400
    28  H    3.288473   2.841394   2.153184   3.188254   1.014613
    29  H    5.264094   4.668256   3.294302   3.259403   2.161373
    30  H    5.987745   6.565958   6.149878   5.677442   6.623900
    31  H    7.441532   8.048331   7.749434   7.210512   8.334753
    32  H    7.677592   8.166233   7.565064   6.918825   7.898148
    33  H    6.750599   6.904284   6.525540   5.710083   7.354586
    34  H    8.276353   8.429502   7.866022   6.938280   8.517489
    35  H    5.005211   4.760068   3.938517   2.930579   4.615941
    36  H    9.038923   8.947022   7.980321   6.863983   8.304068
    37  H    8.881623   8.469379   7.209486   5.997273   7.263241
    38  H    8.988048   9.092360   7.850833   7.461297   7.006274
    39  H    8.233040   8.307689   7.105312   6.973562   6.035945
    40  H    9.925944  10.050151   8.841593   8.631877   7.798084
    41  H   10.032568   9.778686   8.418801   8.103684   7.300433
    42  H   10.651697  10.443790   9.047629   8.520436   8.109803
    43  H    7.052013   6.857614   5.491718   4.917398   4.794228
    44  H   10.490854   9.865465   8.377925   7.701965   7.512796
    45  H    9.402848   8.519915   7.035140   6.113744   6.501351
    46  O    7.440551   6.362645   5.089012   3.821994   5.304338
    47  H    7.482692   6.260438   5.043028   3.901124   5.251257
    48  H    8.096575   7.041252   5.846867   4.523871   6.182023
    49  Mg   6.452169   5.692771   4.273548   3.096134   4.219835
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351103   0.000000
     8  C    7.267550   6.568114   0.000000
     9  C    7.120685   6.179631   1.553483   0.000000
    10  C    6.065286   5.052497   2.548162   1.504813   0.000000
    11  C    4.759131   3.687150   3.447254   2.637508   1.384997
    12  N    6.524311   5.520006   3.468830   2.564025   1.402790
    13  C    5.698876   4.692680   4.529891   3.700857   2.260895
    14  N    4.483714   3.399235   4.558336   3.773238   2.291877
    15  C    5.932726   6.403305   8.270318   8.671404   7.641570
    16  C    5.970724   6.345866   8.986527   9.140030   7.934011
    17  C    4.941387   5.125335   8.340941   8.280540   6.960193
    18  C    3.883718   3.898685   7.153645   7.044142   5.718880
    19  N    5.322486   5.365631   9.158302   8.882015   7.461552
    20  C    4.665053   4.447747   8.631054   8.169717   6.697946
    21  N    3.685116   3.361991   7.378565   6.976155   5.535660
    22  H    5.442007   5.636773   7.626729   7.851732   7.788712
    23  H    4.516842   4.522596   5.936644   6.191722   6.096631
    24  H    4.237202   4.749842   7.333538   7.689298   7.414845
    25  H    4.371642   4.132438   7.420834   7.156462   6.789498
    26  H    4.073480   4.364419   8.568238   8.470124   7.977656
    27  H    3.236435   2.189492   6.121709   5.485053   4.669884
    28  H    2.118534   3.194418   8.191643   8.283931   7.503829
    29  H    1.078853   2.169001   7.799911   7.726829   6.598027
    30  H    6.487036   5.910092   1.096617   2.201166   2.825922
    31  H    8.196648   7.514110   1.095242   2.183095   3.483869
    32  H    7.513697   6.884956   1.096866   2.207056   2.834272
    33  H    7.153039   6.167480   2.177254   1.096219   2.128728
    34  H    8.096146   7.105468   2.182498   1.098230   2.141945
    35  H    4.255446   3.211896   3.696407   3.056599   2.214514
    36  H    7.496989   6.519840   3.674038   2.851712   2.152227
    37  H    6.166426   5.230273   5.456790   4.674540   3.294356
    38  H    6.039109   6.323877   7.372822   7.807857   6.839516
    39  H    5.187836   5.827690   8.123837   8.570900   7.575750
    40  H    6.905588   7.449770   9.019909   9.528744   8.572544
    41  H    6.212173   6.752029   9.937631  10.094919   8.872969
    42  H    6.928849   7.178052   9.340594   9.463027   8.260422
    43  H    3.659505   3.713974   6.315300   6.374860   5.167053
    44  H    6.203248   6.296794  10.117047   9.831927   8.405588
    45  H    5.175934   4.833843   9.273398   8.658973   7.160835
    46  O    4.333196   3.215954   7.618167   6.647359   5.278655
    47  H    4.381968   3.395382   8.415742   7.461047   6.140425
    48  H    5.247741   4.062083   7.663611   6.543408   5.205456
    49  Mg   3.069826   2.050954   6.318430   5.676286   4.264040
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204916   0.000000
    13  C    2.208981   1.363675   0.000000
    14  N    1.412323   2.221116   1.351986   0.000000
    15  C    7.145710   7.246217   6.509141   6.416381   0.000000
    16  C    7.343948   7.381288   6.424708   6.365494   1.543174
    17  C    6.242482   6.422127   5.320371   5.149773   2.541380
    18  C    4.912781   5.333645   4.246905   3.886704   3.061294
    19  N    6.678836   6.830203   5.582070   5.424884   3.874930
    20  C    5.810411   6.135037   4.809032   4.508434   4.776587
    21  N    4.588242   5.134731   3.868021   3.376056   4.443494
    22  H    6.897218   8.995487   8.943898   7.732880  10.162717
    23  H    5.255239   7.293400   7.299060   6.150292   8.840969
    24  H    6.442243   8.467817   8.271678   7.074149   8.566988
    25  H    5.691497   7.891956   7.646825   6.346981   9.896240
    26  H    6.785380   8.971716   8.562927   7.228190   9.650932
    27  H    3.390226   5.514455   5.056797   3.741868   8.339393
    28  H    6.263780   8.199373   7.565065   6.321261   7.062697
    29  H    5.354744   6.878849   5.950935   4.872831   5.140979
    30  H    3.289161   3.901508   4.713315   4.454274   7.838980
    31  H    4.422137   4.401503   5.546119   5.596407   9.235463
    32  H    3.810031   3.338834   4.394980   4.657504   7.690921
    33  H    2.867316   3.367319   4.348344   4.164907   9.403640
    34  H    3.450903   2.708537   4.011982   4.385966   9.300343
    35  H    1.078184   3.260313   3.235608   2.187667   7.473545
    36  H    3.187372   1.014899   2.119307   3.195026   7.676454
    37  H    3.260458   2.160555   1.079014   2.172283   6.321695
    38  H    6.497583   6.400860   5.790662   5.836249   1.096988
    39  H    6.949514   7.374279   6.646177   6.337080   1.097078
    40  H    8.150279   8.158055   7.489001   7.461177   1.094429
    41  H    8.185766   8.375117   7.367047   7.200936   2.172467
    42  H    7.809557   7.542640   6.614966   6.769066   2.172142
    43  H    4.411266   4.948417   4.062629   3.636483   2.924838
    44  H    7.655690   7.702535   6.450098   6.371701   4.335493
    45  H    6.251902   6.572408   5.211119   4.915868   5.829141
    46  O    4.174338   5.195329   4.085383   3.256339   7.758472
    47  H    4.972943   6.144298   5.053730   4.158578   8.275304
    48  H    4.279927   5.017078   3.983189   3.385638   8.376691
    49  Mg   3.066996   4.238314   3.102898   2.052218   5.985986
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505193   0.000000
    18  C    2.641737   1.384911   0.000000
    19  N    2.561537   1.404362   2.206329   0.000000
    20  C    3.700093   2.261490   2.209724   1.363707   0.000000
    21  N    3.776304   2.292527   1.414560   2.220686   1.350028
    22  H   10.773908  10.008163   8.820143  10.642487   9.968126
    23  H    9.483813   8.702075   7.449606   9.404553   8.740184
    24  H    9.224999   8.577255   7.479948   9.304856   8.785477
    25  H   10.176857   9.127559   7.881966   9.475007   8.560314
    26  H    9.932321   9.001671   7.902025   9.366777   8.594246
    27  H    8.379010   7.132440   5.825312   7.321103   6.251625
    28  H    7.359562   6.609600   5.693335   7.122884   6.638376
    29  H    5.097292   4.155984   3.298701   4.570892   4.121224
    30  H    8.621875   7.987910   6.761185   8.863652   8.350249
    31  H   10.015442   9.413714   8.234780  10.249758   9.724810
    32  H    8.449315   7.929016   6.850562   8.809584   8.416245
    33  H    9.851848   8.915058   7.616081   9.461094   8.647537
    34  H    9.720090   8.878401   7.709295   9.424748   8.722172
    35  H    7.736284   6.633095   5.255947   7.093408   6.194582
    36  H    7.826903   6.972675   6.001820   7.384002   6.781320
    37  H    6.041177   4.945010   4.087663   5.054761   4.353544
    38  H    2.197185   2.829293   3.021503   4.184031   4.912041
    39  H    2.197382   2.828913   3.045413   4.163630   4.898576
    40  H    2.173317   3.477096   4.141984   4.710889   5.738198
    41  H    1.099713   2.136953   3.340397   2.836888   4.063944
    42  H    1.099694   2.136959   3.317965   2.866192   4.079431
    43  H    3.066285   2.216104   1.078446   3.262527   3.235871
    44  H    2.847858   2.154636   3.189050   1.014916   2.118924
    45  H    4.672322   3.294560   3.261246   2.159472   1.078834
    46  O    7.164030   5.668874   4.701885   5.210821   3.863710
    47  H    7.624801   6.132958   5.244568   5.576217   4.233918
    48  H    7.759158   6.268728   5.332428   5.759331   4.416602
    49  Mg   5.648797   4.241558   3.026192   4.249194   3.133366
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.802303   0.000000
    23  H    7.489730   1.773149   0.000000
    24  H    7.641222   1.768158   1.777770   0.000000
    25  H    7.485271   2.500599   2.543041   3.103806   0.000000
    26  H    7.624380   2.503971   3.100503   2.555816   1.757188
    27  H    5.170317   4.845750   3.819335   4.674606   2.815572
    28  H    5.728307   4.178194   3.844518   2.800778   3.857435
    29  H    3.294391   6.307677   5.400253   4.935831   5.412012
    30  H    7.042993   6.634498   4.931990   6.274571   6.592109
    31  H    8.469414   7.945840   6.351553   7.821653   7.925535
    32  H    7.217814   8.377974   6.649293   7.893461   8.205816
    33  H    7.433490   7.302253   5.750042   7.371477   6.547660
    34  H    7.609357   8.903831   7.266792   8.784091   8.155449
    35  H    4.927741   5.853421   4.252260   5.499929   4.639136
    36  H    5.877879   9.884030   8.165076   9.370671   8.851411
    37  H    3.664513   9.861713   8.238973   9.098698   8.508746
    38  H    4.400152  10.030746   8.585030   8.518770   9.760562
    39  H    4.407098   9.262039   8.030041   7.619489   9.111731
    40  H    5.507116  10.944025   9.661767   9.304951  10.832778
    41  H    4.331582  11.093213   9.931054   9.491079  10.524688
    42  H    4.323735  11.733172  10.377874  10.216658  11.082724
    43  H    2.189188   8.140577   6.695472   6.780934   7.423290
    44  H    3.194133  11.571453  10.375686  10.210401  10.389324
    45  H    2.170477  10.444264   9.286642   9.369033   8.830080
    46  O    3.391090   8.346867   7.243523   7.804632   6.278438
    47  H    3.917208   8.344722   7.421332   7.851864   6.165278
    48  H    4.026502   8.965950   7.823432   8.536475   6.841823
    49  Mg   2.050023   7.473092   6.145975   6.632231   5.866929
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.874429   0.000000
    28  H    2.822732   4.219100   0.000000
    29  H    4.943394   4.249838   2.556515   0.000000
    30  H    7.639199   5.524768   7.238035   7.045198   0.000000
    31  H    9.135664   6.887538   8.967722   8.770556   1.773499
    32  H    9.232619   6.751103   8.544928   7.908222   1.777476
    33  H    7.992846   5.102018   8.168272   7.882946   2.535394
    34  H    9.516277   6.398651   9.343922   8.666750   3.098379
    35  H    5.786621   2.545601   5.522977   5.013372   3.272404
    36  H    9.957884   6.510083   9.167527   7.803317   4.326971
    37  H    9.326679   5.843913   8.140672   6.263017   5.683745
    38  H    9.699490   8.091792   7.275753   5.399205   7.024639
    39  H    8.752499   7.787032   6.108908   4.383691   7.560721
    40  H   10.516224   9.384297   7.872239   6.083397   8.599121
    41  H   10.108411   8.875250   7.436394   5.233483   9.507666
    42  H   10.927071   9.139130   8.408144   6.097776   9.091503
    43  H    7.493121   5.525100   5.310795   3.210788   5.854274
    44  H   10.215456   8.255035   7.931788   5.398677   9.847713
    45  H    8.902532   6.454777   7.154815   4.729304   9.035667
    46  O    6.896770   3.633452   6.246787   4.694136   7.387237
    47  H    6.655519   3.764789   6.144020   4.752822   8.117098
    48  H    7.624264   4.143176   7.146930   5.632869   7.563965
    49  Mg   6.357316   3.281623   5.138888   3.331319   5.964033
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772041   0.000000
    33  H    2.500246   3.098390   0.000000
    34  H    2.498729   2.555335   1.756003   0.000000
    35  H    4.572628   4.259270   2.957139   4.015275   0.000000
    36  H    4.474990   3.363095   3.763387   2.617304   4.217301
    37  H    6.462871   5.182358   5.371622   4.851725   4.250524
    38  H    8.324969   6.724944   8.603242   8.381507   6.917320
    39  H    9.075827   7.657326   9.208002   9.304787   7.122107
    40  H    9.936895   8.374134  10.294737  10.128719   8.480943
    41  H   10.965498   9.442550  10.757226  10.717607   8.492986
    42  H   10.359590   8.712416  10.249892   9.936127   8.322962
    43  H    7.375836   6.010507   6.958545   7.104516   4.697577
    44  H   11.206685   9.730399  10.429685  10.334012   8.090281
    45  H   10.358127   9.119843   9.070798   9.163523   6.627775
    46  O    8.586411   7.867956   6.683351   7.208544   4.285428
    47  H    9.363528   8.718058   7.409841   8.059403   4.929894
    48  H    8.595992   7.919432   6.572196   6.974714   4.524434
    49  Mg   7.359761   6.441770   5.901497   6.386684   3.223334
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554738   0.000000
    38  H    6.759346   5.634293   0.000000
    39  H    7.914905   6.610460   1.783739   0.000000
    40  H    8.517360   7.272557   1.767049   1.767722   0.000000
    41  H    8.864066   6.989350   3.094224   2.537103   2.490517
    42  H    7.862519   6.086240   2.535949   3.094180   2.490254
    43  H    5.637049   4.130993   2.668575   2.735577   4.006636
    44  H    8.197933   5.828326   4.758297   4.726385   5.004615
    45  H    7.209952   4.700346   5.974080   5.953543   6.763510
    46  O    6.045648   4.210368   7.587026   7.584474   8.843020
    47  H    7.008496   5.177443   8.209499   8.029860   9.349697
    48  H    5.780593   4.050284   8.121835   8.289153   9.455470
    49  Mg   5.165885   3.390701   5.750520   5.756339   7.080406
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760417   0.000000
    43  H    3.836596   3.788653   0.000000
    44  H    2.867263   2.919212   4.220139   0.000000
    45  H    4.937461   4.961463   4.250724   2.552479   0.000000
    46  O    7.648400   7.649941   5.066779   5.949471   3.573710
    47  H    7.990678   8.167941   5.660067   6.243823   3.811944
    48  H    8.307265   8.141578   5.694126   6.452014   4.034836
    49  Mg   6.242306   6.235929   3.152336   5.184904   3.450439
                   46         47         48         49
    46  O    0.000000
    47  H    0.978292   0.000000
    48  H    0.978096   1.603605   0.000000
    49  Mg   2.015830   2.698546   2.694643   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.387644   -3.079452   -1.723571
      2          6           0        3.918542   -3.406371   -0.278819
      3          6           0        2.551770   -2.859610    0.022050
      4          6           0        2.126279   -1.793657    0.797037
      5          7           0        1.377669   -3.367263   -0.555746
      6          6           0        0.309454   -2.629336   -0.141092
      7          7           0        0.725635   -1.644666    0.685163
      8          6           0        3.063541    3.773780   -2.198369
      9          6           0        3.068132    3.915392   -0.651361
     10          6           0        1.904291    3.220757    0.002411
     11          6           0        1.698615    1.895966    0.350031
     12          7           0        0.705953    3.864784    0.344518
     13          6           0       -0.166485    2.958675    0.871231
     14          7           0        0.403975    1.733084    0.890432
     15          6           0       -4.125042   -0.182986   -3.231052
     16          6           0       -4.915819   -0.350298   -1.916494
     17          6           0       -4.034705   -0.340785   -0.696185
     18          6           0       -2.669579   -0.169427   -0.537920
     19          7           0       -4.521070   -0.523862    0.608485
     20          6           0       -3.485795   -0.464909    1.494164
     21          7           0       -2.329014   -0.248128    0.832774
     22          1           0        5.392899   -3.481836   -1.886736
     23          1           0        4.423934   -1.996875   -1.894064
     24          1           0        3.727661   -3.524205   -2.479671
     25          1           0        4.627691   -2.983108    0.441078
     26          1           0        3.930981   -4.494137   -0.123808
     27          1           0        2.727608   -1.151351    1.421790
     28          1           0        1.332813   -4.167623   -1.177720
     29          1           0       -0.710203   -2.821225   -0.436731
     30          1           0        3.119437    2.720786   -2.499445
     31          1           0        3.929923    4.293551   -2.621187
     32          1           0        2.159951    4.210323   -2.641165
     33          1           0        3.999566    3.497386   -0.252116
     34          1           0        3.066131    4.979322   -0.379040
     35          1           0        2.380494    1.069808    0.227615
     36          1           0        0.522375    4.855704    0.224535
     37          1           0       -1.161628    3.205176    1.207683
     38          1           0       -3.586806    0.772492   -3.258391
     39          1           0       -3.404987   -0.998145   -3.374632
     40          1           0       -4.813155   -0.197167   -4.081977
     41          1           0       -5.481969   -1.292568   -1.947624
     42          1           0       -5.659940    0.455060   -1.832773
     43          1           0       -1.933950    0.017691   -1.304002
     44          1           0       -5.494133   -0.677200    0.852799
     45          1           0       -3.599986   -0.578534    2.560903
     46          8           0       -0.152589   -0.223562    3.433170
     47          1           0       -0.076283   -1.061350    3.932514
     48          1           0       -0.012074    0.537960    4.030675
     49         12           0       -0.376061   -0.085459    1.434531
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2027390      0.1560290      0.1180605
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.2402321963 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12307 LenP2D=   47566.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.57D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999980   -0.003945    0.000278    0.004939 Ang=  -0.72 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400806362     A.U. after   10 cycles
            NFock= 10  Conv=0.65D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12307 LenP2D=   47566.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000137959   -0.000034508    0.000070050
      3        6           0.000146888   -0.000216820    0.000003880
      4        6           0.000272084    0.000481639    0.000370324
      5        7          -0.000163038   -0.000350442   -0.000270708
      6        6           0.000089565    0.000621531   -0.000015753
      7        7          -0.000259767   -0.000665399    0.000085227
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000019225    0.000095873    0.000055779
     10        6           0.000091539    0.000090752   -0.000272761
     11        6           0.000121598   -0.000092433    0.000384509
     12        7          -0.000276651    0.000167504   -0.000018263
     13        6           0.000275156   -0.000649345    0.000274187
     14        7          -0.000513864    0.000697333   -0.000048022
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000015824    0.000023161   -0.000079660
     17        6           0.000039649   -0.000029132   -0.000055406
     18        6          -0.000032469    0.000205865   -0.000090553
     19        7           0.000133204   -0.000129795    0.000094537
     20        6          -0.000336130    0.000003563   -0.000136658
     21        7           0.000377718   -0.000162247    0.000316074
     22        1           0.000013906   -0.000021078    0.000011854
     23        1           0.000023584   -0.000200156   -0.000035944
     24        1          -0.000118944    0.000051967   -0.000091326
     25        1           0.000141012   -0.000037816    0.000056471
     26        1           0.000015169    0.000163798    0.000047929
     27        1           0.000043299   -0.000102582    0.000052172
     28        1          -0.000070697    0.000056987   -0.000054304
     29        1          -0.000126983    0.000136967    0.000102331
     30        1           0.000009264    0.000142603   -0.000066841
     31        1           0.000038004    0.000008959    0.000001867
     32        1          -0.000102456   -0.000035729   -0.000001147
     33        1           0.000164777   -0.000009926    0.000053887
     34        1          -0.000034998   -0.000117815    0.000029273
     35        1           0.000098973    0.000108194   -0.000214499
     36        1          -0.000080939   -0.000134297    0.000001011
     37        1          -0.000156874   -0.000005498    0.000145121
     38        1          -0.000000628   -0.000001607   -0.000015203
     39        1          -0.000001672    0.000004107   -0.000023029
     40        1          -0.000002218    0.000003761   -0.000012408
     41        1           0.000007289    0.000025436    0.000004056
     42        1          -0.000007110    0.000013146    0.000027620
     43        1          -0.000026026   -0.000099908   -0.000030158
     44        1          -0.000017118   -0.000003054    0.000004058
     45        1          -0.000008655    0.000005368    0.000003979
     46        8          -0.000257912    0.000227418   -0.001156134
     47        1           0.000131865   -0.000033741    0.000523290
     48        1           0.000102292   -0.000023933    0.000100381
     49       12           0.000289637   -0.000232792   -0.000153441
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001156134 RMS     0.000206116

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000567723 RMS     0.000108021
 Search for a local minimum.
 Step number  21 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21
 DE= -6.27D-05 DEPred=-3.07D-05 R= 2.04D+00
 TightC=F SS=  1.41D+00  RLast= 1.89D-01 DXNew= 3.4847D+00 5.6760D-01
 Trust test= 2.04D+00 RLast= 1.89D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00088   0.00156   0.00226   0.00230   0.00231
     Eigenvalues ---    0.00237   0.00622   0.00749   0.00955   0.01018
     Eigenvalues ---    0.01439   0.01453   0.01471   0.01565   0.01782
     Eigenvalues ---    0.01833   0.01856   0.01869   0.01909   0.01938
     Eigenvalues ---    0.01947   0.02018   0.02166   0.02251   0.02282
     Eigenvalues ---    0.02314   0.02473   0.02858   0.03406   0.03585
     Eigenvalues ---    0.03980   0.04034   0.04276   0.05225   0.05303
     Eigenvalues ---    0.05306   0.05353   0.05359   0.05366   0.05546
     Eigenvalues ---    0.05555   0.05568   0.05753   0.06416   0.06865
     Eigenvalues ---    0.08151   0.09422   0.09445   0.09453   0.09498
     Eigenvalues ---    0.10400   0.12176   0.12374   0.12851   0.12899
     Eigenvalues ---    0.12910   0.13744   0.15983   0.15991   0.15992
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16006   0.16012   0.16029   0.16059   0.16136
     Eigenvalues ---    0.16555   0.17282   0.18376   0.20027   0.22073
     Eigenvalues ---    0.22437   0.22756   0.22789   0.23093   0.23413
     Eigenvalues ---    0.23615   0.23952   0.24620   0.24892   0.25301
     Eigenvalues ---    0.26131   0.27414   0.27830   0.28042   0.31822
     Eigenvalues ---    0.31949   0.32211   0.33710   0.33718   0.33772
     Eigenvalues ---    0.33807   0.33884   0.33977   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34112   0.34135   0.34226   0.34238
     Eigenvalues ---    0.34318   0.34879   0.35751   0.36145   0.36195
     Eigenvalues ---    0.36333   0.36357   0.37505   0.39309   0.39551
     Eigenvalues ---    0.40443   0.42778   0.43024   0.43232   0.45408
     Eigenvalues ---    0.45422   0.45522   0.45578   0.45591   0.47081
     Eigenvalues ---    0.49486   0.49570   0.49962   0.51705   0.53348
     Eigenvalues ---    0.54362   0.54893   0.622231000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-7.20874662D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.14874    0.56040   -0.98090    0.01100    0.26077
 Iteration  1 RMS(Cart)=  0.01941367 RMS(Int)=  0.00011406
 Iteration  2 RMS(Cart)=  0.00017757 RMS(Int)=  0.00004229
 New curvilinear step failed, DQL= 8.12D-07 SP=-1.82D-02.
 ITry= 1 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01886005 RMS(Int)=  0.00010816
 Iteration  2 RMS(Cart)=  0.00016862 RMS(Int)=  0.00004229
 New curvilinear step failed, DQL= 9.16D-07 SP=-1.64D-02.
 ITry= 2 IFail=1 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01833625 RMS(Int)=  0.00010313
 Iteration  2 RMS(Cart)=  0.00016075 RMS(Int)=  0.00004228
 New curvilinear step failed, DQL= 1.01D-06 SP=-1.50D-02.
 ITry= 3 IFail=1 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01784488 RMS(Int)=  0.00009890
 Iteration  2 RMS(Cart)=  0.00015393 RMS(Int)=  0.00004225
 New curvilinear step failed, DQL= 1.09D-06 SP=-1.40D-02.
 ITry= 4 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01738869 RMS(Int)=  0.00009544
 Iteration  2 RMS(Cart)=  0.00014813 RMS(Int)=  0.00004221
 New curvilinear step failed, DQL= 1.15D-06 SP=-1.35D-02.
 ITry= 5 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01697053 RMS(Int)=  0.00009269
 Iteration  2 RMS(Cart)=  0.00014333 RMS(Int)=  0.00004215
 New curvilinear step failed, DQL= 1.18D-06 SP=-1.33D-02.
 ITry= 6 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01659326 RMS(Int)=  0.00009058
 Iteration  2 RMS(Cart)=  0.00013948 RMS(Int)=  0.00004208
 New curvilinear step failed, DQL= 1.18D-06 SP=-1.35D-02.
 ITry= 7 IFail=1 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01625878 RMS(Int)=  0.00008906
 Iteration  2 RMS(Cart)=  0.00013651 RMS(Int)=  0.00004200
 New curvilinear step failed, DQL= 1.17D-06 SP=-1.37D-02.
 ITry= 8 IFail=1 DXMaxC= 9.47D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01596976 RMS(Int)=  0.00008806
 Iteration  2 RMS(Cart)=  0.00013390 RMS(Int)=  0.00004189
 New curvilinear step failed, DQL= 1.09D-06 SP=-1.47D-02.
 ITry= 9 IFail=1 DXMaxC= 8.91D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01573013 RMS(Int)=  0.00008755
 Iteration  2 RMS(Cart)=  0.00013228 RMS(Int)=  0.00004178
 New curvilinear step failed, DQL= 1.00D-06 SP=-1.63D-02.
 ITry=10 IFail=1 DXMaxC= 8.35D-02 DCOld= 1.00D+10 DXMaxT= 2.07D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00388273 RMS(Int)=  0.00507422 XScale=  5.00101467
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00388249 RMS(Int)=  0.00380654 XScale=  2.50092032
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00388156 RMS(Int)=  0.00253931 XScale=  1.66747432
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00387931 RMS(Int)=  0.00127258 XScale=  1.25063602
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00387334 RMS(Int)=  0.00005586 XScale=  1.00029183
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00006401 RMS(Int)=  0.00004088 XScale=  0.99992249
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000028 RMS(Int)=  0.00004088 XScale=  0.99994101
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000193 RMS(Int)=  0.00000265 XScale=  5.06437986
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00004   0.00000   0.00000   0.00003  -6.39522
    Y1       -5.00428  -0.00012   0.00000   0.00000   0.00004  -5.00424
    Z1        5.81252   0.00004   0.00000   0.00000   0.00000   5.81251
    X8       -3.86640  -0.00006   0.00000   0.00000  -0.00004  -3.86644
    Y8        7.95294   0.00009   0.00000   0.00000  -0.00002   7.95292
    Z8        5.10348   0.00004   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00003   0.00000   0.00000   0.00001   9.87687
   Y15        0.52825  -0.00002   0.00000   0.00000  -0.00002   0.52823
   Z15        4.60240  -0.00010   0.00000   0.00000   0.00000   4.60240
    R1        2.93622  -0.00016   0.00014  -0.00015  -0.00002   2.93620
    R2        2.06929   0.00000   0.00000   0.00002   0.00002   2.06931
    R3        2.07212  -0.00020   0.00005  -0.00015  -0.00010   2.07202
    R4        2.07446  -0.00016  -0.00001  -0.00004  -0.00005   2.07441
    R5        2.83933   0.00001  -0.00002  -0.00002   0.00000   2.83933
    R6        2.07035  -0.00015   0.00004  -0.00008  -0.00005   2.07030
    R7        2.07648  -0.00017   0.00006  -0.00012  -0.00006   2.07642
    R8        2.61705   0.00001  -0.00032   0.00014  -0.00015   2.61690
    R9        2.65241  -0.00021   0.00078  -0.00026   0.00052   2.65292
   R10        2.67015  -0.00025   0.00048  -0.00030   0.00020   2.67035
   R11        2.03922  -0.00011   0.00008  -0.00005   0.00003   2.03924
   R12        2.57555   0.00013  -0.00052   0.00022  -0.00029   2.57526
   R13        1.91734  -0.00009   0.00003  -0.00005  -0.00002   1.91732
   R14        2.55321  -0.00038   0.00025  -0.00026   0.00000   2.55322
   R15        2.03874  -0.00014   0.00002  -0.00007  -0.00005   2.03869
   R16        3.87574   0.00019   0.00003   0.00056   0.00063   3.87638
   R17        2.93566  -0.00010   0.00029  -0.00017   0.00012   2.93578
   R18        2.07231  -0.00016  -0.00001  -0.00012  -0.00013   2.07218
   R19        2.06971  -0.00002  -0.00002   0.00002   0.00000   2.06970
   R20        2.07278  -0.00011   0.00001   0.00000   0.00001   2.07279
   R21        2.84368  -0.00009  -0.00035   0.00007  -0.00031   2.84338
   R22        2.07155  -0.00015  -0.00005  -0.00009  -0.00014   2.07142
   R23        2.07535  -0.00012   0.00001  -0.00004  -0.00003   2.07533
   R24        2.61726  -0.00004  -0.00016   0.00004  -0.00009   2.61717
   R25        2.65089  -0.00030   0.00049  -0.00016   0.00028   2.65117
   R26        2.66890  -0.00014  -0.00012  -0.00004  -0.00014   2.66876
   R27        2.03747  -0.00021   0.00003  -0.00009  -0.00007   2.03741
   R28        2.57697   0.00009  -0.00055   0.00034  -0.00026   2.57671
   R29        1.91788  -0.00015   0.00006  -0.00008  -0.00002   1.91786
   R30        2.55488  -0.00050   0.00056  -0.00040   0.00017   2.55505
   R31        2.03904  -0.00021   0.00006  -0.00009  -0.00003   2.03901
   R32        3.87813   0.00033  -0.00188   0.00148  -0.00041   3.87773
   R33        2.91618   0.00006  -0.00008   0.00011   0.00005   2.91622
   R34        2.07301   0.00000   0.00004  -0.00002   0.00002   2.07302
   R35        2.07318  -0.00001  -0.00004  -0.00002  -0.00006   2.07312
   R36        2.06817  -0.00001   0.00002   0.00000   0.00002   2.06819
   R37        2.84440  -0.00001   0.00002   0.00002   0.00003   2.84443
   R38        2.07816  -0.00002  -0.00004  -0.00002  -0.00006   2.07809
   R39        2.07812   0.00000   0.00007  -0.00001   0.00006   2.07818
   R40        2.61710   0.00001  -0.00009   0.00012  -0.00001   2.61710
   R41        2.65386   0.00002   0.00019  -0.00001   0.00020   2.65406
   R42        2.67313  -0.00017   0.00006  -0.00016  -0.00012   2.67301
   R43        2.03797  -0.00004  -0.00001  -0.00003  -0.00005   2.03792
   R44        2.57703   0.00017  -0.00021   0.00020   0.00001   2.57704
   R45        1.91791  -0.00002  -0.00001   0.00000  -0.00001   1.91790
   R46        2.55118  -0.00012   0.00016  -0.00015   0.00001   2.55119
   R47        2.03870   0.00000   0.00000   0.00000   0.00000   2.03870
   R48        3.87398   0.00013   0.00035  -0.00007   0.00025   3.87424
   R49        1.84870  -0.00021   0.00010  -0.00008   0.00002   1.84872
   R50        1.84833  -0.00011  -0.00013  -0.00017  -0.00030   1.84803
   R51        3.80937   0.00048   0.00639   0.00085   0.00724   3.81660
    A1        1.91601   0.00001  -0.00012   0.00006  -0.00006   1.91595
    A2        1.94152  -0.00003   0.00002  -0.00004  -0.00003   1.94150
    A3        1.95377   0.00000  -0.00003   0.00005   0.00001   1.95379
    A4        1.88519   0.00002  -0.00011   0.00013   0.00001   1.88521
    A5        1.87592  -0.00001   0.00029  -0.00022   0.00007   1.87600
    A6        1.88894   0.00001  -0.00004   0.00002  -0.00002   1.88892
    A7        1.96521   0.00007   0.00016  -0.00027  -0.00002   1.96518
    A8        1.91163  -0.00002  -0.00010   0.00006  -0.00006   1.91157
    A9        1.91350  -0.00003   0.00003   0.00012   0.00012   1.91362
   A10        1.89298  -0.00005   0.00063  -0.00024   0.00036   1.89334
   A11        1.92014  -0.00001  -0.00069   0.00026  -0.00047   1.91968
   A12        1.85712   0.00002  -0.00002   0.00010   0.00008   1.85720
   A13        2.30721  -0.00007   0.00162  -0.00045   0.00120   2.30841
   A14        2.14943   0.00013  -0.00147   0.00034  -0.00114   2.14829
   A15        1.82528  -0.00006  -0.00014   0.00008  -0.00008   1.82520
   A16        1.91921   0.00005   0.00009  -0.00007   0.00004   1.91925
   A17        2.22802  -0.00007   0.00023  -0.00014   0.00008   2.22810
   A18        2.13585   0.00002  -0.00031   0.00019  -0.00013   2.13572
   A19        1.91193  -0.00005   0.00010  -0.00012  -0.00001   1.91192
   A20        2.18296  -0.00002  -0.00034   0.00000  -0.00034   2.18261
   A21        2.18824   0.00008   0.00023   0.00015   0.00038   2.18862
   A22        1.91688   0.00003   0.00008   0.00002   0.00010   1.91699
   A23        2.16650  -0.00001   0.00043  -0.00009   0.00032   2.16683
   A24        2.19979  -0.00002  -0.00051   0.00008  -0.00044   2.19935
   A25        1.85138   0.00004  -0.00011   0.00013   0.00000   1.85137
   A26        2.19408   0.00013   0.00040   0.00066   0.00109   2.19517
   A27        2.22942  -0.00017  -0.00090  -0.00132  -0.00224   2.22719
   A28        1.93991  -0.00002  -0.00014  -0.00002  -0.00016   1.93974
   A29        1.91648   0.00003  -0.00008   0.00005  -0.00003   1.91645
   A30        1.94783   0.00002   0.00004   0.00022   0.00026   1.94809
   A31        1.88534   0.00001   0.00013   0.00004   0.00017   1.88551
   A32        1.88948   0.00000   0.00003  -0.00007  -0.00004   1.88944
   A33        1.88277  -0.00003   0.00003  -0.00022  -0.00020   1.88257
   A34        1.96956  -0.00004   0.00002   0.00024   0.00020   1.96976
   A35        1.90756   0.00002  -0.00002  -0.00018  -0.00016   1.90740
   A36        1.91265  -0.00001   0.00025   0.00000   0.00025   1.91290
   A37        1.89959  -0.00002  -0.00053  -0.00018  -0.00069   1.89890
   A38        1.91564   0.00004   0.00017   0.00010   0.00029   1.91593
   A39        1.85526   0.00001   0.00011   0.00000   0.00010   1.85536
   A40        2.29888   0.00003  -0.00009  -0.00001  -0.00003   2.29885
   A41        2.15882  -0.00003   0.00002   0.00001  -0.00005   2.15877
   A42        1.82459   0.00000   0.00008   0.00004   0.00014   1.82473
   A43        1.92035  -0.00004  -0.00006  -0.00009  -0.00017   1.92018
   A44        2.22752   0.00012  -0.00026   0.00032   0.00007   2.22759
   A45        2.13508  -0.00007   0.00028  -0.00023   0.00006   2.13514
   A46        1.91311  -0.00005  -0.00004  -0.00005  -0.00010   1.91301
   A47        2.18211  -0.00002   0.00013  -0.00002   0.00011   2.18222
   A48        2.18793   0.00007  -0.00008   0.00008   0.00000   2.18793
   A49        1.91546   0.00004  -0.00001  -0.00007  -0.00004   1.91542
   A50        2.16359  -0.00006   0.00045  -0.00025   0.00018   2.16377
   A51        2.20410   0.00002  -0.00045   0.00032  -0.00014   2.20396
   A52        1.85126   0.00006   0.00002   0.00017   0.00017   1.85143
   A53        2.15564   0.00010  -0.00006   0.00017   0.00017   2.15581
   A54        2.27402  -0.00017   0.00072  -0.00013   0.00037   2.27439
   A55        1.94668  -0.00002  -0.00001  -0.00004  -0.00004   1.94663
   A56        1.94686  -0.00002   0.00012  -0.00010   0.00002   1.94688
   A57        1.91636   0.00000  -0.00002   0.00002   0.00000   1.91636
   A58        1.89852   0.00001  -0.00003   0.00001  -0.00002   1.89850
   A59        1.87591   0.00001  -0.00025  -0.00001  -0.00026   1.87565
   A60        1.87683   0.00002   0.00018   0.00012   0.00030   1.87714
   A61        1.97139  -0.00007   0.00015  -0.00005   0.00006   1.97146
   A62        1.90985   0.00002   0.00025  -0.00013   0.00014   1.90999
   A63        1.90943   0.00000  -0.00021   0.00000  -0.00021   1.90922
   A64        1.90681   0.00003   0.00003   0.00002   0.00007   1.90688
   A65        1.90684   0.00003  -0.00021   0.00018  -0.00002   1.90682
   A66        1.85594  -0.00001  -0.00002  -0.00002  -0.00005   1.85589
   A67        2.30561  -0.00011   0.00036  -0.00015   0.00015   2.30577
   A68        2.15271   0.00011  -0.00031   0.00010  -0.00016   2.15255
   A69        1.82486   0.00000  -0.00005   0.00005   0.00000   1.82486
   A70        1.91896   0.00000   0.00005  -0.00011  -0.00005   1.91890
   A71        2.23022   0.00004   0.00011   0.00024   0.00035   2.23057
   A72        2.13383  -0.00004  -0.00016  -0.00011  -0.00028   2.13355
   A73        1.91220  -0.00005   0.00004  -0.00006  -0.00002   1.91218
   A74        2.18386   0.00003  -0.00012   0.00007  -0.00004   2.18381
   A75        2.18713   0.00002   0.00008  -0.00002   0.00006   2.18719
   A76        1.91692  -0.00006   0.00002  -0.00009  -0.00009   1.91684
   A77        2.16190   0.00004  -0.00002   0.00018   0.00017   2.16206
   A78        2.20436   0.00002   0.00001  -0.00010  -0.00008   2.20429
   A79        1.85184   0.00012  -0.00006   0.00021   0.00016   1.85199
   A80        2.10526   0.00011   0.00116  -0.00004   0.00103   2.10629
   A81        2.32570  -0.00023  -0.00125  -0.00024  -0.00141   2.32429
   A82        1.92169   0.00035  -0.00041   0.00108   0.00061   1.92231
   A83        2.18143  -0.00057  -0.00151  -0.00483  -0.00639   2.17504
   A84        2.17519   0.00021   0.00096   0.00400   0.00490   2.18009
   A85        1.95264  -0.00024  -0.00400  -0.00030  -0.00429   1.94834
   A86        1.92213  -0.00007  -0.00296   0.00007  -0.00288   1.91925
   A87        1.82412   0.00022   0.00487  -0.00369   0.00108   1.82520
   A88        1.93327   0.00016   0.00344  -0.00090   0.00244   1.93571
   A89        1.85609   0.00008   0.00285   0.00509   0.00793   1.86402
   A90        1.97274  -0.00016  -0.00401  -0.00026  -0.00425   1.96848
    D1        3.12339  -0.00001   0.00105  -0.00002   0.00104   3.12443
    D2        1.01563   0.00002   0.00022   0.00043   0.00065   1.01627
    D3       -1.01602   0.00002   0.00029   0.00021   0.00051  -1.01551
    D4        1.03779  -0.00002   0.00126  -0.00019   0.00108   1.03887
    D5       -1.06997   0.00000   0.00043   0.00026   0.00068  -1.06929
    D6       -3.10162   0.00000   0.00050   0.00004   0.00055  -3.10107
    D7       -1.07799  -0.00001   0.00132  -0.00022   0.00111  -1.07688
    D8        3.09743   0.00001   0.00049   0.00023   0.00071   3.09814
    D9        1.06579   0.00001   0.00056   0.00001   0.00058   1.06637
   D10       -1.85694   0.00004   0.00460  -0.00134   0.00323  -1.85371
   D11        1.22185   0.00002   0.00480  -0.00208   0.00271   1.22456
   D12        0.26148   0.00003   0.00501  -0.00161   0.00339   0.26487
   D13       -2.94292   0.00002   0.00521  -0.00235   0.00287  -2.94005
   D14        2.28619   0.00003   0.00495  -0.00149   0.00344   2.28963
   D15       -0.91820   0.00002   0.00515  -0.00223   0.00292  -0.91528
   D16        3.07736   0.00009   0.00107  -0.00013   0.00100   3.07837
   D17       -0.07965  -0.00006   0.00226  -0.00212   0.00015  -0.07950
   D18       -0.00991   0.00010   0.00095   0.00050   0.00149  -0.00842
   D19        3.11626  -0.00005   0.00214  -0.00149   0.00064   3.11690
   D20       -3.09076   0.00007  -0.00065   0.00238   0.00169  -3.08907
   D21        0.06230  -0.00003  -0.00080  -0.00006  -0.00087   0.06143
   D22        0.00277   0.00006  -0.00042   0.00180   0.00135   0.00411
   D23       -3.12736  -0.00004  -0.00057  -0.00064  -0.00121  -3.12857
   D24        0.01347  -0.00023  -0.00113  -0.00260  -0.00377   0.00970
   D25       -2.99849  -0.00014   0.00351   0.00158   0.00505  -2.99344
   D26       -3.11366  -0.00008  -0.00225  -0.00073  -0.00297  -3.11664
   D27        0.15756   0.00001   0.00239   0.00345   0.00584   0.16340
   D28        0.00569  -0.00021  -0.00028  -0.00355  -0.00383   0.00187
   D29       -3.13196  -0.00008   0.00158  -0.00271  -0.00110  -3.13306
   D30        3.13578  -0.00010  -0.00013  -0.00110  -0.00126   3.13451
   D31       -0.00187   0.00002   0.00172  -0.00027   0.00147  -0.00041
   D32       -0.01153   0.00026   0.00085   0.00372   0.00459  -0.00695
   D33        2.99694   0.00020  -0.00383  -0.00037  -0.00411   2.99283
   D34        3.12602   0.00013  -0.00105   0.00286   0.00180   3.12782
   D35       -0.14869   0.00007  -0.00573  -0.00123  -0.00690  -0.15559
   D36        0.88040  -0.00001  -0.00016  -0.00184  -0.00192   0.87849
   D37        3.03854  -0.00002  -0.00076  -0.00315  -0.00388   3.03466
   D38       -1.12079  -0.00013  -0.00421  -0.00560  -0.00982  -1.13061
   D39       -2.10347   0.00007   0.00542   0.00309   0.00855  -2.09492
   D40        0.05467   0.00006   0.00482   0.00177   0.00659   0.06126
   D41        2.17852  -0.00004   0.00137  -0.00068   0.00065   2.17917
   D42       -1.05404   0.00003   0.00071  -0.00034   0.00035  -1.05369
   D43        1.06215  -0.00001   0.00004  -0.00054  -0.00050   1.06165
   D44        3.08875   0.00001   0.00030  -0.00064  -0.00034   3.08841
   D45       -3.13912   0.00001   0.00068  -0.00041   0.00027  -3.13885
   D46       -1.02292  -0.00003   0.00001  -0.00060  -0.00059  -1.02351
   D47        1.00368  -0.00001   0.00027  -0.00071  -0.00043   1.00326
   D48        1.05718   0.00002   0.00068  -0.00030   0.00037   1.05755
   D49       -3.10981  -0.00002   0.00001  -0.00050  -0.00049  -3.11030
   D50       -1.08321   0.00000   0.00027  -0.00060  -0.00033  -1.08354
   D51        1.43068   0.00003   0.01168   0.00631   0.01801   1.44870
   D52       -1.65803   0.00007   0.01122   0.00504   0.01630  -1.64173
   D53       -0.69003   0.00004   0.01206   0.00650   0.01857  -0.67146
   D54        2.50445   0.00008   0.01160   0.00523   0.01686   2.52131
   D55       -2.71379   0.00002   0.01214   0.00655   0.01868  -2.69510
   D56        0.48068   0.00006   0.01168   0.00528   0.01697   0.49766
   D57       -3.09474   0.00002  -0.00086   0.00161   0.00079  -3.09395
   D58        0.02373   0.00011  -0.00242   0.00137  -0.00105   0.02268
   D59        0.00140  -0.00002  -0.00046   0.00270   0.00226   0.00366
   D60        3.11987   0.00007  -0.00203   0.00246   0.00042   3.12029
   D61        3.10145  -0.00011   0.00069  -0.00129  -0.00064   3.10081
   D62       -0.04870  -0.00002   0.00097  -0.00036   0.00060  -0.04810
   D63        0.00063  -0.00008   0.00034  -0.00227  -0.00196  -0.00133
   D64        3.13367   0.00001   0.00063  -0.00134  -0.00072   3.13295
   D65       -0.00291   0.00011   0.00043  -0.00216  -0.00175  -0.00466
   D66        3.07298   0.00002   0.00867   0.00095   0.00957   3.08255
   D67       -3.12284   0.00002   0.00191  -0.00195  -0.00003  -3.12287
   D68       -0.04694  -0.00006   0.01014   0.00116   0.01129  -0.03566
   D69       -0.00252   0.00015  -0.00008   0.00101   0.00095  -0.00158
   D70       -3.13560   0.00005   0.00052   0.00086   0.00140  -3.13420
   D71       -3.13552   0.00007  -0.00037   0.00008  -0.00030  -3.13583
   D72        0.01459  -0.00003   0.00023  -0.00008   0.00015   0.01473
   D73        0.00328  -0.00016  -0.00021   0.00068   0.00047   0.00375
   D74       -3.06648  -0.00008  -0.00917  -0.00274  -0.01189  -3.07838
   D75        3.13611  -0.00006  -0.00083   0.00084   0.00001   3.13612
   D76        0.06635   0.00002  -0.00979  -0.00258  -0.01236   0.05399
   D77       -0.24712  -0.00007   0.00298  -0.00836  -0.00526  -0.25237
   D78       -2.39897   0.00007   0.00725  -0.00758  -0.00023  -2.39921
   D79        1.73435   0.00012   0.00845  -0.01000  -0.00163   1.73272
   D80        2.81167  -0.00017   0.01332  -0.00442   0.00900   2.82067
   D81        0.65981  -0.00002   0.01759  -0.00365   0.01402   0.67383
   D82       -1.49005   0.00002   0.01879  -0.00607   0.01262  -1.47743
   D83       -1.06410   0.00001  -0.00089  -0.00011  -0.00100  -1.06510
   D84        3.09080   0.00000  -0.00122  -0.00001  -0.00123   3.08957
   D85        1.06391   0.00000  -0.00121   0.00009  -0.00113   1.06278
   D86        1.06278   0.00000  -0.00086  -0.00019  -0.00104   1.06174
   D87       -1.06550  -0.00001  -0.00118  -0.00010  -0.00127  -1.06677
   D88       -3.09239  -0.00001  -0.00117   0.00001  -0.00117  -3.09356
   D89        3.14157   0.00001  -0.00057  -0.00008  -0.00065   3.14092
   D90        1.01329   0.00000  -0.00089   0.00001  -0.00088   1.01241
   D91       -1.01361   0.00000  -0.00088   0.00011  -0.00078  -1.01438
   D92        0.04105   0.00000   0.00972   0.00309   0.01279   0.05384
   D93       -3.10141  -0.00001   0.00828   0.00446   0.01272  -3.08869
   D94        2.17103   0.00000   0.01016   0.00291   0.01307   2.18410
   D95       -0.97142  -0.00001   0.00872   0.00428   0.01299  -0.95843
   D96       -2.08842   0.00003   0.01003   0.00300   0.01303  -2.07539
   D97        1.05231   0.00002   0.00859   0.00437   0.01296   1.06527
   D98       -3.14078  -0.00006  -0.00064  -0.00004  -0.00072  -3.14149
   D99        0.02062  -0.00005  -0.00050  -0.00104  -0.00156   0.01906
   D100       0.00156  -0.00005   0.00060  -0.00122  -0.00065   0.00091
   D101      -3.12023  -0.00004   0.00075  -0.00222  -0.00149  -3.12172
   D102       3.14044   0.00007   0.00077   0.00052   0.00132  -3.14142
   D103      -0.00032   0.00001   0.00070  -0.00076  -0.00006  -0.00038
   D104      -0.00181   0.00006  -0.00033   0.00157   0.00126  -0.00055
   D105       3.14061   0.00001  -0.00040   0.00028  -0.00012   3.14049
   D106      -0.00076   0.00002  -0.00065   0.00045  -0.00018  -0.00094
   D107       3.11461   0.00005  -0.00463  -0.00224  -0.00691   3.10770
   D108       3.12232   0.00002  -0.00078   0.00138   0.00061   3.12293
   D109      -0.04549   0.00004  -0.00476  -0.00130  -0.00611  -0.05161
   D110       0.00142  -0.00005  -0.00006  -0.00137  -0.00145  -0.00003
   D111      -3.13941  -0.00004  -0.00105  -0.00089  -0.00198  -3.14139
   D112      -3.14101   0.00000   0.00000  -0.00008  -0.00006  -3.14107
   D113       0.00135   0.00001  -0.00098   0.00040  -0.00059   0.00075
   D114      -0.00041   0.00002   0.00043   0.00057   0.00099   0.00058
   D115      -3.11102  -0.00002   0.00522   0.00373   0.00886  -3.10215
   D116       3.14040   0.00001   0.00145   0.00007   0.00154  -3.14125
   D117       0.02979  -0.00003   0.00623   0.00324   0.00941   0.03920
   D118      -1.11214   0.00002  -0.01045  -0.00772  -0.01822  -1.13036
   D119       1.05721  -0.00022  -0.01532  -0.00868  -0.02404   1.03318
   D120       3.13811  -0.00010  -0.01203  -0.00298  -0.01506   3.12305
   D121       1.99486   0.00007  -0.01576  -0.01125  -0.02703   1.96782
   D122      -2.11897  -0.00018  -0.02063  -0.01221  -0.03285  -2.15182
   D123      -0.03808  -0.00006  -0.01734  -0.00652  -0.02388  -0.06195
   D124      -0.60986   0.00000   0.00756   0.01968   0.02737  -0.58249
   D125      -2.67796   0.00013   0.00889   0.01946   0.02812  -2.64984
   D126       1.48031  -0.00003   0.00488   0.01727   0.02227   1.50258
   D127       2.41521  -0.00001  -0.00547   0.02277   0.01743   2.43263
   D128       0.34711   0.00012  -0.00414   0.02255   0.01818   0.36529
   D129      -1.77781  -0.00005  -0.00815   0.02036   0.01233  -1.76548
         Item               Value     Threshold  Converged?
 Maximum Force            0.000568     0.000450     NO 
 RMS     Force            0.000109     0.000300     YES
 Maximum Displacement     0.134090     0.001800     NO 
 RMS     Displacement     0.019390     0.001200     NO 
 Predicted change in Energy=-1.728125D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.243585   -3.099044    1.595610
      3          6           0       -1.982467   -2.592299    0.955041
      4          6           0       -1.747050   -1.597063    0.021357
      5          7           0       -0.705558   -3.064349    1.297844
      6          6           0        0.238728   -2.372709    0.599923
      7          7           0       -0.357537   -1.455964   -0.193506
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.403623    4.202978    1.188822
     10          6           0       -1.402381    3.451484    0.354110
     11          6           0       -1.261405    2.101876    0.077050
     12          7           0       -0.316752    4.059571   -0.293872
     13          6           0        0.431312    3.109031   -0.923245
     14          7           0       -0.113632    1.888825   -0.717726
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.708935   -0.015403    0.999571
     17          6           0        4.580462   -0.100998    0.007162
     18          6           0        3.214609    0.088672    0.135385
     19          7           0        4.766797   -0.420767   -1.347665
     20          6           0        3.562192   -0.419545   -1.986911
     21          7           0        2.580323   -0.111902   -1.112914
     22          1           0       -4.324132   -3.026853    3.490825
     23          1           0       -3.392996   -1.554852    3.158925
     24          1           0       -2.568525   -3.033452    3.701310
     25          1           0       -4.098627   -2.731029    1.017932
     26          1           0       -3.279372   -4.195773    1.538595
     27          1           0       -2.476455   -1.000378   -0.504418
     28          1           0       -0.518395   -3.811706    1.958033
     29          1           0        1.300055   -2.549884    0.677794
     30          1           0       -2.007841    3.188645    3.101708
     31          1           0       -2.806235    4.764422    3.259749
     32          1           0       -1.076200    4.686688    2.884746
     33          1           0       -3.390910    3.746823    1.051984
     34          1           0       -2.488497    5.236236    0.826535
     35          1           0       -1.889324    1.291986    0.412017
     36          1           0       -0.124200    5.056018   -0.297512
     37          1           0        1.325931    3.321859   -1.487694
     38          1           0        4.703725    1.242055    2.494883
     39          1           0        4.559238   -0.508330    2.806161
     40          1           0        6.085424    0.329934    3.112019
     41          1           0        6.272973   -0.959363    0.989684
     42          1           0        6.412104    0.768396    0.682388
     43          1           0        2.666048    0.365728    1.021564
     44          1           0        5.661613   -0.621208   -1.782600
     45          1           0        3.438189   -0.635884   -3.036530
     46          8           0       -0.104991   -0.266238   -3.175598
     47          1           0       -0.298194   -1.142023   -3.566430
     48          1           0       -0.365277    0.443946   -3.795476
     49         12           0        0.542317    0.029212   -1.285432
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553772   0.000000
     3  C    2.542798   1.502511   0.000000
     4  C    3.621457   2.640803   1.384804   0.000000
     5  N    3.241866   2.555670   1.403867   2.206140   0.000000
     6  C    4.396786   3.693976   2.260097   2.209000   1.362768
     7  N    4.612015   3.772258   2.291466   1.413090   2.220844
     8  C    6.996065   7.487022   7.021545   6.400983   7.527225
     9  C    7.173569   7.361422   6.812328   5.952691   7.463869
    10  C    6.967122   6.916702   6.101223   5.071227   6.620595
    11  C    6.005135   5.769283   4.829707   3.731099   5.337526
    12  N    8.109103   7.961298   6.970062   5.843169   7.309922
    13  C    7.980967   7.641315   6.469887   5.271134   6.658553
    14  N    6.758094   6.326687   5.135286   3.919912   5.380226
    15  C    9.117429   9.157753   7.899998   7.614566   6.904087
    16  C    9.691616   9.487451   8.111723   7.684417   7.108499
    17  C    8.907338   8.528022   7.083579   6.501986   6.195911
    18  C    7.725334   7.348610   5.905002   5.241447   5.163387
    19  N    9.537687   8.944398   7.454567   6.759297   6.628266
    20  C    8.879786   8.144494   6.642228   5.797219   5.999858
    21  N    7.717111   7.083575   5.589979   4.713644   5.032466
    22  H    1.095031   2.182803   3.478854   4.552236   4.231388
    23  H    1.096466   2.202455   2.814781   3.543339   3.600629
    24  H    1.097729   2.212234   2.842546   4.034859   3.041093
    25  H    2.179976   1.095556   2.121634   2.794450   3.420873
    26  H    2.183882   1.098793   2.143275   3.376879   2.821807
    27  H    4.044430   3.066432   2.215458   1.079122   3.262545
    28  H    3.288814   2.840052   2.153242   3.188252   1.014604
    29  H    5.263329   4.667829   3.294483   3.259390   2.161393
    30  H    5.996916   6.582585   6.166696   5.697330   6.637002
    31  H    7.437325   8.049518   7.753168   7.216478   8.339759
    32  H    7.691747   8.183951   7.584770   6.937908   7.920493
    33  H    6.707571   6.868998   6.494427   5.685208   7.325547
    34  H    8.247724   8.404673   7.845925   6.920407   8.502983
    35  H    4.985498   4.745109   3.923164   2.918811   4.600396
    36  H    9.020040   8.934177   7.969868   6.855568   8.295994
    37  H    8.868601   8.462578   7.203451   5.993015   7.257397
    38  H    8.993648   9.100196   7.859933   7.469365   7.017005
    39  H    8.231026   8.310312   7.110801   6.979237   6.043702
    40  H    9.926937  10.054243   8.847761   8.637891   7.805756
    41  H   10.023230   9.772936   8.415461   8.103400   7.295603
    42  H   10.647488  10.441427   9.046404   8.520807   8.107394
    43  H    7.064631   6.874441   5.510267   4.932383   4.817623
    44  H   10.466126   9.841470   8.355348   7.687317   7.483244
    45  H    9.378454   8.495292   7.010258   6.096002   6.469535
    46  O    7.450319   6.374950   5.098789   3.832489   5.310536
    47  H    7.477413   6.257150   5.038231   3.895955   5.246184
    48  H    8.117265   7.064081   5.865279   4.543482   6.194016
    49  Mg   6.450312   5.693808   4.273942   3.097365   4.219080
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351104   0.000000
     8  C    7.276369   6.581287   0.000000
     9  C    7.111152   6.174214   1.553548   0.000000
    10  C    6.055980   5.047240   2.548254   1.504650   0.000000
    11  C    4.748232   3.680816   3.454964   2.637295   1.384947
    12  N    6.517795   5.516599   3.461174   2.563977   1.402940
    13  C    5.692680   4.689774   4.525335   3.700595   2.260827
    14  N    4.474487   3.394394   4.560740   3.772835   2.291639
    15  C    5.939922   6.411418   8.270343   8.669957   7.637867
    16  C    5.969906   6.348286   8.993029   9.145718   7.937679
    17  C    4.935858   5.124454   8.350874   8.288424   6.966700
    18  C    3.889738   3.905675   7.157368   7.042852   5.716025
    19  N    5.301564   5.353738   9.177887   8.900994   7.479915
    20  C    4.642411   4.433367   8.651255   8.188037   6.716564
    21  N    3.678060   3.358993   7.390014   6.982542   5.541824
    22  H    5.441039   5.637008   7.626566   7.826750   7.768169
    23  H    4.517389   4.523559   5.936380   6.165449   6.073955
    24  H    4.235074   4.748318   7.329411   7.661965   7.390401
    25  H    4.372159   4.133900   7.429791   7.140217   6.777453
    26  H    4.072062   4.363926   8.573410   8.451526   7.962828
    27  H    3.236523   2.189529   6.131081   5.472411   4.659376
    28  H    2.118587   3.194451   8.198105   8.269276   7.490522
    29  H    1.078828   2.168740   7.807947   7.718777   6.589715
    30  H    6.498820   5.929109   1.096551   2.201056   2.825768
    31  H    8.202751   7.524248   1.095240   2.183130   3.483871
    32  H    7.535552   6.908277   1.096872   2.207302   2.834827
    33  H    7.129327   6.149926   2.177138   1.096147   2.128027
    34  H    8.086109   7.096973   2.182727   1.098216   2.142002
    35  H    4.241923   3.203789   3.710587   3.056436   2.214475
    36  H    7.491535   6.516992   3.660692   2.851778   2.152415
    37  H    6.161839   5.228439   5.449629   4.674364   3.294348
    38  H    6.049264   6.334281   7.375729   7.809433   6.837325
    39  H    5.197135   5.837011   8.117220   8.561170   7.565288
    40  H    6.913665   7.458396   9.018488   9.526965   8.568393
    41  H    6.209797   6.753533   9.941835  10.098155   8.875279
    42  H    6.927042   7.179346   9.351352   9.474696   8.268791
    43  H    3.683573   3.733233   6.307927   6.360347   5.149709
    44  H    6.176718   6.281098  10.140680   9.856477   8.429256
    45  H    5.145571   4.812780   9.298385   8.683026   7.185689
    46  O    4.337040   3.220574   7.636832   6.656257   5.288054
    47  H    4.377370   3.388022   8.423735   7.457499   6.139232
    48  H    5.255273   4.072334   7.693921   6.567221   5.228759
    49  Mg   3.068543   2.051289   6.328890   5.676338   4.264023
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205113   0.000000
    13  C    2.209127   1.363538   0.000000
    14  N    1.412247   2.221046   1.352074   0.000000
    15  C    7.139858   7.243413   6.502467   6.407091   0.000000
    16  C    7.342994   7.388323   6.427489   6.362192   1.543198
    17  C    6.243793   6.433013   5.327794   5.149697   2.541468
    18  C    4.908268   5.331304   4.241463   3.878858   3.061870
    19  N    6.688255   6.857578   5.606785   5.435957   3.874798
    20  C    5.821047   6.162392   4.835767   4.522288   4.776670
    21  N    4.590828   5.144421   3.876678   3.378828   4.443782
    22  H    6.880262   8.977773   8.930135   7.720369  10.161824
    23  H    5.235770   7.273708   7.282942   6.135272   8.842286
    24  H    6.419923   8.446474   8.253218   7.055720   8.564016
    25  H    5.682610   7.882617   7.641649   6.343165   9.901164
    26  H    6.772642   8.960232   8.555114   7.220473   9.653214
    27  H    3.382075   5.505609   5.051511   3.738439   8.343769
    28  H    6.249849   8.189550   7.556474   6.310275   7.069039
    29  H    5.344234   6.873361   5.944860   4.862934   5.149070
    30  H    3.299513   3.892076   4.707022   4.457089   7.825866
    31  H    4.427779   4.395744   5.542515   5.598168   9.236903
    32  H    3.820826   3.327709   4.388894   4.661800   7.703920
    33  H    2.862016   3.370398   4.349446   4.162280   9.391377
    34  H    3.448434   2.712255   4.013977   4.385189   9.310243
    35  H    1.078150   3.260489   3.235727   2.187606   7.467000
    36  H    3.187553   1.014888   2.119174   3.194966   7.675634
    37  H    3.260535   2.160518   1.079000   2.172274   6.313671
    38  H    6.493688   6.396931   5.781237   5.826328   1.096997
    39  H    6.938380   7.365542   6.635778   6.324544   1.097048
    40  H    8.144121   8.154639   7.481692   7.451536   1.094437
    41  H    8.183577   8.382224   7.371304   7.198344   2.172567
    42  H    7.812000   7.553967   6.620159   6.767638   2.172031
    43  H    4.396726   4.926656   4.037578   3.615464   2.926278
    44  H    7.668224   7.737367   6.481452   6.386523   4.335063
    45  H    6.267048   6.608256   5.247063   4.936238   5.829183
    46  O    4.186285   5.202097   4.093062   3.268869   7.759389
    47  H    4.972485   6.145451   5.058662   4.163558   8.280537
    48  H    4.306766   5.033520   3.998367   3.409331   8.373837
    49  Mg   3.066872   4.238512   3.103028   2.052004   5.987531
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505209   0.000000
    18  C    2.641839   1.384908   0.000000
    19  N    2.561535   1.404468   2.206412   0.000000
    20  C    3.700123   2.261564   2.209805   1.363711   0.000000
    21  N    3.776257   2.292431   1.414496   2.220624   1.350030
    22  H   10.767432   9.999415   8.820322  10.622977   9.949761
    23  H    9.480394   8.696167   7.450061   9.390299   8.726007
    24  H    9.215441   8.564696   7.477173   9.280367   8.762081
    25  H   10.176602   9.124982   7.887523   9.461981   8.547525
    26  H    9.927522   8.993856   7.905521   9.344624   8.572986
    27  H    8.380500   7.132368   5.829545   7.315170   6.245031
    28  H    7.355964   6.601030   5.698273   7.096433   6.612150
    29  H    5.095622   4.148236   3.304801   4.544659   4.093441
    30  H    8.615889   7.987722   6.758912   8.872457   8.362915
    31  H   10.023136   9.424168   8.238620  10.269628   9.744631
    32  H    8.467680   7.949859   6.863802   8.839684   8.445196
    33  H    9.847044   8.912920   7.606254   9.469704   8.656739
    34  H    9.736917   8.895371   7.713658   9.453471   8.747238
    35  H    7.732272   6.630418   5.251155   7.094643   6.197034
    36  H    7.837551   6.987238   6.000798   7.417537   6.813615
    37  H    6.044380   4.954040   4.081052   5.085904   4.387275
    38  H    2.197182   2.829795   3.019103   4.187378   4.914314
    39  H    2.197396   2.828563   3.049178   4.159931   4.896481
    40  H    2.173347   3.477176   4.142479   4.710744   5.738249
    41  H    1.099680   2.136992   3.343919   2.832288   4.062001
    42  H    1.099724   2.136982   3.314394   2.870934   4.081465
    43  H    3.066742   2.216264   1.078421   3.262663   3.235839
    44  H    2.847755   2.154705   3.189110   1.014909   2.118957
    45  H    4.672407   3.294685   3.261290   2.159568   1.078832
    46  O    7.162171   5.666633   4.701948   5.205721   3.858071
    47  H    7.629105   6.136414   5.249556   5.576492   4.233136
    48  H    7.752389   6.262376   5.328552   5.751320   4.409256
    49  Mg   5.649529   4.241977   3.027111   4.248833   3.132587
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.795615   0.000000
    23  H    7.484067   1.773121   0.000000
    24  H    7.630389   1.768192   1.777693   0.000000
    25  H    7.483896   2.500713   2.542668   3.103738   0.000000
    26  H    7.618696   2.503817   3.100459   2.556096   1.757198
    27  H    5.170171   4.845872   3.816749   4.672260   2.818535
    28  H    5.720255   4.177209   3.846929   2.801379   3.856126
    29  H    3.284734   6.306514   5.401003   4.933700   5.412418
    30  H    7.050383   6.644473   4.941932   6.276016   6.614836
    31  H    8.480197   7.941119   6.347257   7.813983   7.929553
    32  H    7.237259   8.391371   6.663298   7.905338   8.224512
    33  H    7.431835   7.259582   5.704995   7.325802   6.516486
    34  H    7.619513   8.873930   7.237198   8.755483   8.130588
    35  H    4.926872   5.836070   4.232141   5.476328   4.629557
    36  H    5.889544   9.865279   8.144666   9.349055   8.841073
    37  H    3.674871   9.849618   8.224454   9.081988   8.505377
    38  H    4.399799  10.035819   8.591887   8.521798   9.769758
    39  H    4.408220   9.258833   8.028554   7.614627   9.115744
    40  H    5.507359  10.943964   9.664112   9.303250  10.838339
    41  H    4.332986  11.082818   9.924272   9.477703  10.521867
    42  H    4.322103  11.728511  10.376449  10.208802  11.083051
    43  H    2.188944   8.152881   6.705890   6.792365   7.439808
    44  H    3.194091  11.546048  10.357427  10.179752  10.370950
    45  H    2.170435  10.420015   9.267861   9.339562   8.810896
    46  O    3.389601   8.358429   7.252426   7.811423   6.293648
    47  H    3.920045   8.340600   7.414758   7.845505   6.163165
    48  H    4.022645   8.989391   7.843849   8.552683   6.869298
    49  Mg   2.050158   7.472248   6.143961   6.627582   5.870501
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.876741   0.000000
    28  H    2.818941   4.219150   0.000000
    29  H    4.941768   4.249779   2.556945   0.000000
    30  H    7.654394   5.547221   7.247852   7.053244   0.000000
    31  H    9.136265   6.892796   8.970990   8.776514   1.773551
    32  H    9.250092   6.766822   8.566951   7.930019   1.777403
    33  H    7.958270   5.078833   8.136561   7.860896   2.534919
    34  H    9.491855   6.377064   9.328818   8.660192   3.098398
    35  H    5.772080   2.537619   5.506113   5.000274   3.293296
    36  H    9.945956   6.500451   9.158570   7.799325   4.311599
    37  H    9.321052   5.840094   8.134022   6.258384   5.674010
    38  H    9.706405   8.098104   7.286923   5.409768   7.014454
    39  H    8.754871   7.791215   6.116697   4.395472   7.541983
    40  H   10.519367   9.389043   7.880057   6.092501   8.583314
    41  H   10.100641   8.876177   7.429418   5.230387   9.499394
    42  H   10.922489   9.140216   8.404548   6.094592   9.088795
    43  H    7.511500   5.535360   5.335599   3.238042   5.843038
    44  H   10.185728   8.246555   7.897095   5.366238   9.858598
    45  H    8.873004   6.444180   7.119414   4.693742   9.053410
    46  O    6.909526   3.646643   6.252632   4.694445   7.413611
    47  H    6.653878   3.760426   6.139657   4.748674   8.132752
    48  H    7.646650   4.168238   7.157994   5.634402   7.602798
    49  Mg   6.358533   3.283752   5.137882   3.328688   5.977652
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771918   0.000000
    33  H    2.500316   3.098426   0.000000
    34  H    2.498819   2.555937   1.755997   0.000000
    35  H    4.583461   4.277799   2.947973   4.010978   0.000000
    36  H    4.464577   3.342076   3.769154   2.624092   4.217468
    37  H    6.457089   5.172158   5.373931   4.854931   4.250547
    38  H    8.330161   6.739808   8.595285   8.394338   6.914414
    39  H    9.069612   7.665022   9.186312   9.305350   7.110346
    40  H    9.937209   8.385811  10.282013  10.139396   8.474206
    41  H   10.970275   9.459360  10.749079  10.731981   8.486776
    42  H   10.372502   8.733733  10.252156   9.960074   8.322317
    43  H    7.369116   6.012201   6.936820   7.094309   4.688381
    44  H   11.230972   9.765039  10.443310  10.370223   8.092793
    45  H   10.382643   9.152649   9.086290   9.194056   6.632613
    46  O    8.603369   7.886855   6.691365   7.209396   4.299173
    47  H    9.368730   8.729080   7.402395   8.048463   4.927894
    48  H    8.625600   7.945541   6.600099   6.988354   4.554656
    49  Mg   7.368425   6.457713   5.895288   6.384304   3.223168
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554745   0.000000
    38  H    6.756673   5.621031   0.000000
    39  H    7.907550   6.600137   1.783710   0.000000
    40  H    8.515880   7.263728   1.766894   1.767902   0.000000
    41  H    8.874993   6.995676   3.094253   2.537697   2.490334
    42  H    7.878273   6.090861   2.535360   3.094116   2.490396
    43  H    5.614647   4.102559   2.662845   2.744619   4.007919
    44  H    8.240874   5.867954   4.762998   4.720667   5.004156
    45  H    7.251937   4.745973   5.977019   5.950635   6.763528
    46  O    6.050633   4.215566   7.586372   7.589142   8.843686
    47  H    7.009410   5.185091   8.212340   8.037794   9.355155
    48  H    5.793538   4.058130   8.117904   8.290916   9.451879
    49  Mg   5.166141   3.390646   5.751442   5.758971   7.081952
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760380   0.000000
    43  H    3.842758   3.782871   0.000000
    44  H    2.858963   2.927525   4.220283   0.000000
    45  H    4.934677   4.964526   4.250595   2.552679   0.000000
    46  O    7.649079   7.643759   5.068945   5.943077   3.565123
    47  H    7.998236   8.168859   5.666546   6.242804   3.807562
    48  H    8.302614   8.129540   5.692005   6.442796   4.025964
    49  Mg   6.244506   6.234830   3.153682   5.184343   3.448880
                   46         47         48         49
    46  O    0.000000
    47  H    0.978303   0.000000
    48  H    0.977936   1.603827   0.000000
    49  Mg   2.019659   2.698370   2.701120   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.358829   -3.097270   -1.735557
      2          6           0        3.888380   -3.431322   -0.292889
      3          6           0        2.526809   -2.874871    0.013745
      4          6           0        2.110242   -1.809659    0.794434
      5          7           0        1.347982   -3.370848   -0.565235
      6          6           0        0.286224   -2.625931   -0.147021
      7          7           0        0.710267   -1.650779    0.686494
      8          6           0        3.095933    3.769163   -2.185119
      9          6           0        3.112617    3.881079   -0.635698
     10          6           0        1.938999    3.197970    0.012343
     11          6           0        1.716082    1.874205    0.352974
     12          7           0        0.748819    3.855847    0.357176
     13          6           0       -0.136372    2.958030    0.876404
     14          7           0        0.418104    1.724945    0.889088
     15          6           0       -4.127670   -0.119518   -3.232164
     16          6           0       -4.918844   -0.301154   -1.919719
     17          6           0       -4.037615   -0.310351   -0.699471
     18          6           0       -2.673727   -0.132692   -0.537553
     19          7           0       -4.522725   -0.523381    0.601227
     20          6           0       -3.488097   -0.473624    1.488232
     21          7           0       -2.332826   -0.236058    0.831351
     22          1           0        5.359890   -3.508170   -1.903287
     23          1           0        4.405543   -2.013799   -1.897251
     24          1           0        3.693546   -3.529295   -2.494347
     25          1           0        4.602234   -3.020316    0.429420
     26          1           0        3.890807   -4.520311   -0.146454
     27          1           0        2.717108   -1.174591    1.421256
     28          1           0        1.296805   -4.167177   -1.191863
     29          1           0       -0.735136   -2.807513   -0.443200
     30          1           0        3.128199    2.721194   -2.506279
     31          1           0        3.970351    4.279021   -2.603435
     32          1           0        2.199074    4.232573   -2.614100
     33          1           0        4.037281    3.435931   -0.250501
     34          1           0        3.134646    4.939336   -0.342975
     35          1           0        2.387389    1.040013    0.226967
     36          1           0        0.578335    4.849752    0.242780
     37          1           0       -1.129086    3.215138    1.212046
     38          1           0       -3.587071    0.834902   -3.247637
     39          1           0       -3.409631   -0.934569   -3.385873
     40          1           0       -4.815874   -0.121074   -4.083143
     41          1           0       -5.488367   -1.240876   -1.962869
     42          1           0       -5.660121    0.505720   -1.825612
     43          1           0       -1.938993    0.073889   -1.299447
     44          1           0       -5.494709   -0.688376    0.842192
     45          1           0       -3.601589   -0.607649    2.552673
     46          8           0       -0.169323   -0.232035    3.440688
     47          1           0       -0.082639   -1.074907    3.929697
     48          1           0       -0.038644    0.524017    4.047045
     49         12           0       -0.380238   -0.084083    1.437528
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2029265      0.1559240      0.1181208
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.3385543902 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12307 LenP2D=   47568.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.57D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.002261    0.000233    0.003975 Ang=  -0.52 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400833442     A.U. after   10 cycles
            NFock= 10  Conv=0.39D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12307 LenP2D=   47568.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000164579    0.000027679    0.000016319
      3        6           0.000336275   -0.000364585    0.000142453
      4        6           0.000264960    0.000283655    0.000101036
      5        7          -0.000328394   -0.000087170   -0.000044305
      6        6           0.000117398    0.000260655   -0.000532973
      7        7          -0.000343418   -0.000190351    0.000499968
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000008898    0.000088907    0.000072603
     10        6          -0.000022984    0.000174319   -0.000512306
     11        6           0.000293104   -0.000039758    0.000602384
     12        7          -0.000255306    0.000148948    0.000234666
     13        6           0.000264791   -0.000796784    0.000289108
     14        7          -0.000532593    0.000750095   -0.000455891
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000013450    0.000018212   -0.000068101
     17        6           0.000063980   -0.000147487   -0.000073716
     18        6          -0.000055052    0.000204211   -0.000087085
     19        7           0.000140532    0.000077174    0.000095183
     20        6          -0.000314452   -0.000053888   -0.000098908
     21        7           0.000315216   -0.000135861    0.000256174
     22        1           0.000018907   -0.000014408    0.000013600
     23        1           0.000022934   -0.000163575   -0.000031734
     24        1          -0.000108356    0.000043274   -0.000081418
     25        1           0.000132865   -0.000037333    0.000044077
     26        1          -0.000009483    0.000147897    0.000051249
     27        1           0.000042670   -0.000161583    0.000005145
     28        1          -0.000041955    0.000057244   -0.000047656
     29        1          -0.000119057    0.000102595    0.000103200
     30        1           0.000010666    0.000115491   -0.000058913
     31        1           0.000036055    0.000006639    0.000000661
     32        1          -0.000095945   -0.000030688   -0.000003841
     33        1           0.000133647   -0.000005645    0.000053179
     34        1          -0.000027979   -0.000103872    0.000043080
     35        1           0.000106481    0.000123754   -0.000195265
     36        1          -0.000065187   -0.000126418    0.000021020
     37        1          -0.000157575    0.000009884    0.000108750
     38        1          -0.000005426   -0.000003792   -0.000013676
     39        1          -0.000003566   -0.000000734   -0.000018279
     40        1          -0.000004953   -0.000001190   -0.000014791
     41        1           0.000001339    0.000009724    0.000015755
     42        1          -0.000008323   -0.000000118    0.000013467
     43        1          -0.000018330   -0.000095897   -0.000016959
     44        1          -0.000011373    0.000023032   -0.000008015
     45        1          -0.000003362   -0.000034772    0.000013330
     46        8          -0.000275450    0.000105356   -0.000376119
     47        1           0.000182044    0.000005223    0.000379048
     48        1           0.000147120    0.000041181    0.000006873
     49       12           0.000265866   -0.000290591   -0.000438818
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000796784 RMS     0.000195932

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000569350 RMS     0.000095514
 Search for a local minimum.
 Step number  22 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
 DE= -2.71D-05 DEPred=-1.73D-05 R= 1.57D+00
 TightC=F SS=  1.41D+00  RLast= 1.06D-01 DXNew= 3.4847D+00 3.1784D-01
 Trust test= 1.57D+00 RLast= 1.06D-01 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00077   0.00145   0.00215   0.00230   0.00231
     Eigenvalues ---    0.00232   0.00581   0.00745   0.00943   0.01035
     Eigenvalues ---    0.01434   0.01449   0.01479   0.01631   0.01784
     Eigenvalues ---    0.01826   0.01857   0.01869   0.01932   0.01940
     Eigenvalues ---    0.02015   0.02141   0.02239   0.02271   0.02296
     Eigenvalues ---    0.02382   0.02606   0.02869   0.03464   0.03588
     Eigenvalues ---    0.03983   0.04031   0.04294   0.05175   0.05299
     Eigenvalues ---    0.05305   0.05351   0.05357   0.05366   0.05539
     Eigenvalues ---    0.05555   0.05567   0.05670   0.05804   0.06815
     Eigenvalues ---    0.08196   0.09403   0.09446   0.09453   0.09550
     Eigenvalues ---    0.09794   0.12176   0.12376   0.12847   0.12894
     Eigenvalues ---    0.12911   0.13374   0.15981   0.15991   0.15993
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16006   0.16012   0.16031   0.16052   0.16117
     Eigenvalues ---    0.16454   0.17107   0.18486   0.19791   0.22064
     Eigenvalues ---    0.22440   0.22755   0.22777   0.23089   0.23424
     Eigenvalues ---    0.23589   0.23947   0.24599   0.24899   0.25633
     Eigenvalues ---    0.26086   0.27417   0.27775   0.28024   0.31821
     Eigenvalues ---    0.31934   0.32206   0.33710   0.33718   0.33772
     Eigenvalues ---    0.33805   0.33880   0.33971   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34111   0.34128   0.34222   0.34239
     Eigenvalues ---    0.34311   0.34688   0.35748   0.36138   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37138   0.39303   0.39340
     Eigenvalues ---    0.40336   0.42778   0.43019   0.43261   0.45420
     Eigenvalues ---    0.45438   0.45522   0.45578   0.45624   0.46739
     Eigenvalues ---    0.49486   0.49535   0.50024   0.51348   0.53342
     Eigenvalues ---    0.54365   0.54893   0.591101000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-5.28141805D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.06499    0.34701   -0.72305    0.09898    0.21206
 Iteration  1 RMS(Cart)=  0.01326326 RMS(Int)=  0.00005042
 Iteration  2 RMS(Cart)=  0.00007332 RMS(Int)=  0.00002579
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002579
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00004   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00010   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00004   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644  -0.00005   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00007   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00002   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823  -0.00003   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00009   0.00000   0.00000   0.00000   4.60240
    R1        2.93620  -0.00014  -0.00027   0.00004  -0.00023   2.93597
    R2        2.06931  -0.00001  -0.00001   0.00001  -0.00001   2.06930
    R3        2.07202  -0.00017  -0.00027  -0.00001  -0.00027   2.07175
    R4        2.07441  -0.00014  -0.00028   0.00006  -0.00022   2.07419
    R5        2.83933   0.00001   0.00004  -0.00005   0.00000   2.83933
    R6        2.07030  -0.00014  -0.00024   0.00003  -0.00021   2.07009
    R7        2.07642  -0.00015  -0.00027   0.00001  -0.00025   2.07616
    R8        2.61690   0.00004  -0.00009   0.00011   0.00002   2.61692
    R9        2.65292  -0.00034   0.00002  -0.00015  -0.00012   2.65280
   R10        2.67035  -0.00029  -0.00006  -0.00030  -0.00036   2.66999
   R11        2.03924  -0.00012  -0.00018   0.00004  -0.00014   2.03911
   R12        2.57526   0.00020  -0.00013   0.00023   0.00010   2.57535
   R13        1.91732  -0.00008  -0.00008  -0.00001  -0.00009   1.91723
   R14        2.55322  -0.00037  -0.00030  -0.00007  -0.00037   2.55285
   R15        2.03869  -0.00013  -0.00021   0.00003  -0.00018   2.03850
   R16        3.87638   0.00016   0.00088   0.00014   0.00102   3.87740
   R17        2.93578  -0.00012  -0.00013  -0.00001  -0.00012   2.93566
   R18        2.07218  -0.00013  -0.00024  -0.00001  -0.00026   2.07192
   R19        2.06970  -0.00002  -0.00003   0.00000   0.00001   2.06971
   R20        2.07279  -0.00010  -0.00018   0.00005  -0.00015   2.07264
   R21        2.84338  -0.00004  -0.00014  -0.00007  -0.00024   2.84314
   R22        2.07142  -0.00012  -0.00024  -0.00001  -0.00025   2.07117
   R23        2.07533  -0.00011  -0.00019   0.00002  -0.00017   2.07515
   R24        2.61717  -0.00006  -0.00007  -0.00003  -0.00010   2.61707
   R25        2.65117  -0.00037  -0.00034   0.00009  -0.00024   2.65093
   R26        2.66876  -0.00009  -0.00015  -0.00004  -0.00020   2.66856
   R27        2.03741  -0.00022  -0.00037   0.00005  -0.00033   2.03708
   R28        2.57671   0.00021  -0.00011   0.00029   0.00016   2.57688
   R29        1.91786  -0.00014  -0.00015   0.00000  -0.00015   1.91771
   R30        2.55505  -0.00057  -0.00035  -0.00011  -0.00046   2.55459
   R31        2.03901  -0.00019  -0.00027   0.00004  -0.00024   2.03878
   R32        3.87773   0.00034   0.00093   0.00081   0.00171   3.87944
   R33        2.91622   0.00006   0.00006   0.00010   0.00019   2.91641
   R34        2.07302   0.00000  -0.00001   0.00000  -0.00003   2.07299
   R35        2.07312   0.00000  -0.00003  -0.00001  -0.00004   2.07308
   R36        2.06819  -0.00001   0.00000  -0.00002   0.00000   2.06819
   R37        2.84443  -0.00002  -0.00002   0.00002  -0.00002   2.84441
   R38        2.07809  -0.00001  -0.00003  -0.00002  -0.00005   2.07804
   R39        2.07818  -0.00001   0.00002  -0.00001   0.00001   2.07819
   R40        2.61710   0.00003  -0.00003   0.00010   0.00003   2.61713
   R41        2.65406  -0.00003   0.00008  -0.00004   0.00007   2.65413
   R42        2.67301  -0.00015  -0.00022  -0.00008  -0.00034   2.67267
   R43        2.03792  -0.00003  -0.00005  -0.00003  -0.00008   2.03784
   R44        2.57704   0.00016   0.00007   0.00013   0.00023   2.57727
   R45        1.91790  -0.00001  -0.00001  -0.00001  -0.00002   1.91788
   R46        2.55119  -0.00011   0.00001  -0.00011  -0.00010   2.55109
   R47        2.03870  -0.00001  -0.00001   0.00000  -0.00001   2.03869
   R48        3.87424   0.00010   0.00066  -0.00016   0.00047   3.87470
   R49        1.84872  -0.00019  -0.00015  -0.00004  -0.00018   1.84854
   R50        1.84803  -0.00001  -0.00034   0.00008  -0.00026   1.84777
   R51        3.81660  -0.00005   0.00463  -0.00023   0.00440   3.82100
    A1        1.91595   0.00002   0.00003   0.00003   0.00007   1.91602
    A2        1.94150  -0.00003  -0.00012   0.00004  -0.00009   1.94141
    A3        1.95379  -0.00001  -0.00005   0.00000  -0.00005   1.95374
    A4        1.88521   0.00002   0.00009   0.00004   0.00014   1.88534
    A5        1.87600  -0.00001   0.00010  -0.00012  -0.00002   1.87598
    A6        1.88892   0.00001  -0.00003   0.00001  -0.00004   1.88888
    A7        1.96518   0.00002   0.00017  -0.00036  -0.00017   1.96502
    A8        1.91157   0.00001  -0.00007   0.00006  -0.00002   1.91155
    A9        1.91362  -0.00002  -0.00005   0.00015   0.00009   1.91371
   A10        1.89334  -0.00004   0.00021  -0.00023  -0.00003   1.89331
   A11        1.91968   0.00003  -0.00030   0.00032   0.00002   1.91969
   A12        1.85720   0.00001   0.00004   0.00007   0.00012   1.85732
   A13        2.30841  -0.00021   0.00067  -0.00074  -0.00006   2.30835
   A14        2.14829   0.00026  -0.00053   0.00054   0.00000   2.14829
   A15        1.82520  -0.00004  -0.00012   0.00011  -0.00002   1.82519
   A16        1.91925   0.00006   0.00015  -0.00019  -0.00005   1.91920
   A17        2.22810  -0.00008  -0.00017  -0.00001  -0.00018   2.22792
   A18        2.13572   0.00002   0.00001   0.00019   0.00020   2.13592
   A19        1.91192  -0.00005  -0.00009   0.00001  -0.00007   1.91185
   A20        2.18261   0.00000  -0.00029   0.00008  -0.00022   2.18240
   A21        2.18862   0.00005   0.00038  -0.00009   0.00029   2.18891
   A22        1.91699   0.00003   0.00022  -0.00026  -0.00004   1.91694
   A23        2.16683  -0.00003   0.00015  -0.00002   0.00012   2.16695
   A24        2.19935   0.00000  -0.00037   0.00030  -0.00007   2.19928
   A25        1.85137   0.00001  -0.00017   0.00034   0.00018   1.85155
   A26        2.19517   0.00019   0.00064   0.00099   0.00167   2.19684
   A27        2.22719  -0.00020  -0.00057  -0.00152  -0.00205   2.22514
   A28        1.93974  -0.00001  -0.00013   0.00004  -0.00009   1.93965
   A29        1.91645   0.00003  -0.00001   0.00006   0.00003   1.91649
   A30        1.94809   0.00001   0.00015   0.00002   0.00018   1.94826
   A31        1.88551   0.00001   0.00009   0.00008   0.00016   1.88567
   A32        1.88944   0.00000   0.00001  -0.00003   0.00000   1.88944
   A33        1.88257  -0.00003  -0.00011  -0.00018  -0.00029   1.88228
   A34        1.96976  -0.00006  -0.00001  -0.00007  -0.00015   1.96961
   A35        1.90740   0.00002  -0.00005  -0.00013  -0.00015   1.90725
   A36        1.91290  -0.00001  -0.00005   0.00019   0.00017   1.91306
   A37        1.89890   0.00000  -0.00019  -0.00034  -0.00051   1.89839
   A38        1.91593   0.00005   0.00025   0.00020   0.00047   1.91640
   A39        1.85536   0.00001   0.00005   0.00015   0.00020   1.85556
   A40        2.29885   0.00001   0.00019  -0.00040  -0.00020   2.29865
   A41        2.15877   0.00004  -0.00008   0.00006  -0.00003   2.15874
   A42        1.82473  -0.00005  -0.00018   0.00026   0.00010   1.82483
   A43        1.92018   0.00004   0.00024  -0.00031  -0.00009   1.92009
   A44        2.22759   0.00006  -0.00010   0.00044   0.00036   2.22795
   A45        2.13514  -0.00009  -0.00014  -0.00007  -0.00019   2.13495
   A46        1.91301  -0.00004   0.00000  -0.00015  -0.00015   1.91286
   A47        2.18222  -0.00002  -0.00019   0.00017  -0.00002   2.18221
   A48        2.18793   0.00006   0.00019  -0.00003   0.00016   2.18810
   A49        1.91542   0.00006   0.00021  -0.00018   0.00002   1.91544
   A50        2.16377  -0.00008   0.00003  -0.00026  -0.00022   2.16354
   A51        2.20396   0.00002  -0.00024   0.00044   0.00021   2.20416
   A52        1.85143  -0.00001  -0.00028   0.00038   0.00013   1.85156
   A53        2.15581   0.00012   0.00052  -0.00013   0.00047   2.15628
   A54        2.27439  -0.00012  -0.00022  -0.00029  -0.00050   2.27389
   A55        1.94663  -0.00001  -0.00004  -0.00003  -0.00007   1.94656
   A56        1.94688  -0.00002  -0.00002  -0.00008  -0.00011   1.94677
   A57        1.91636   0.00000  -0.00003   0.00003  -0.00002   1.91634
   A58        1.89850   0.00001   0.00003  -0.00002   0.00003   1.89852
   A59        1.87565   0.00001  -0.00007   0.00000  -0.00006   1.87559
   A60        1.87714   0.00002   0.00014   0.00011   0.00024   1.87738
   A61        1.97146  -0.00007  -0.00011  -0.00003  -0.00021   1.97125
   A62        1.90999   0.00001   0.00009  -0.00004   0.00008   1.91007
   A63        1.90922   0.00000  -0.00012  -0.00002  -0.00013   1.90908
   A64        1.90688   0.00003   0.00019  -0.00001   0.00020   1.90708
   A65        1.90682   0.00002  -0.00006   0.00011   0.00007   1.90689
   A66        1.85589  -0.00001   0.00001   0.00000   0.00001   1.85590
   A67        2.30577  -0.00011  -0.00009  -0.00011  -0.00026   2.30551
   A68        2.15255   0.00011   0.00006   0.00011   0.00023   2.15279
   A69        1.82486   0.00000   0.00003  -0.00001   0.00003   1.82489
   A70        1.91890   0.00000  -0.00001  -0.00008  -0.00008   1.91883
   A71        2.23057   0.00003   0.00018   0.00014   0.00033   2.23090
   A72        2.13355  -0.00002  -0.00016  -0.00005  -0.00022   2.13333
   A73        1.91218  -0.00004  -0.00007   0.00003  -0.00004   1.91213
   A74        2.18381   0.00003  -0.00001   0.00004   0.00003   2.18385
   A75        2.18719   0.00001   0.00008  -0.00007   0.00001   2.18720
   A76        1.91684  -0.00005  -0.00006  -0.00011  -0.00020   1.91664
   A77        2.16206   0.00002   0.00001   0.00014   0.00017   2.16223
   A78        2.20429   0.00002   0.00005  -0.00003   0.00003   2.20432
   A79        1.85199   0.00009   0.00011   0.00016   0.00030   1.85229
   A80        2.10629   0.00010   0.00115   0.00007   0.00116   2.10744
   A81        2.32429  -0.00018  -0.00141  -0.00028  -0.00154   2.32275
   A82        1.92231   0.00027   0.00078   0.00075   0.00150   1.92380
   A83        2.17504  -0.00042  -0.00180  -0.00419  -0.00602   2.16902
   A84        2.18009   0.00015   0.00036   0.00389   0.00420   2.18430
   A85        1.94834  -0.00014  -0.00283  -0.00013  -0.00301   1.94534
   A86        1.91925  -0.00001  -0.00274   0.00043  -0.00227   1.91698
   A87        1.82520   0.00010   0.00477  -0.00351   0.00123   1.82643
   A88        1.93571   0.00007   0.00274  -0.00072   0.00195   1.93765
   A89        1.86402   0.00008   0.00053   0.00455   0.00513   1.86915
   A90        1.96848  -0.00011  -0.00242  -0.00066  -0.00303   1.96546
    D1        3.12443  -0.00001   0.00072  -0.00027   0.00044   3.12487
    D2        1.01627   0.00002   0.00039   0.00021   0.00060   1.01687
    D3       -1.01551   0.00002   0.00041   0.00000   0.00042  -1.01509
    D4        1.03887  -0.00003   0.00066  -0.00037   0.00029   1.03915
    D5       -1.06929   0.00000   0.00034   0.00012   0.00045  -1.06885
    D6       -3.10107   0.00000   0.00036  -0.00010   0.00026  -3.10081
    D7       -1.07688  -0.00002   0.00083  -0.00040   0.00043  -1.07645
    D8        3.09814   0.00001   0.00050   0.00008   0.00059   3.09873
    D9        1.06637   0.00001   0.00052  -0.00013   0.00041   1.06677
   D10       -1.85371   0.00004   0.00572   0.00010   0.00582  -1.84789
   D11        1.22456   0.00002   0.00629  -0.00229   0.00400   1.22856
   D12        0.26487   0.00003   0.00588  -0.00021   0.00567   0.27053
   D13       -2.94005   0.00001   0.00645  -0.00260   0.00385  -2.93620
   D14        2.28963   0.00004   0.00588  -0.00008   0.00580   2.29543
   D15       -0.91528   0.00002   0.00645  -0.00247   0.00398  -0.91130
   D16        3.07837   0.00001   0.00001  -0.00104  -0.00102   3.07735
   D17       -0.07950  -0.00006  -0.00051  -0.00192  -0.00243  -0.08193
   D18       -0.00842   0.00001  -0.00047   0.00102   0.00055  -0.00787
   D19        3.11690  -0.00005  -0.00099   0.00013  -0.00086   3.11604
   D20       -3.08907   0.00003   0.00008   0.00045   0.00052  -3.08855
   D21        0.06143   0.00000  -0.00088   0.00077  -0.00011   0.06132
   D22        0.00411   0.00000   0.00055  -0.00141  -0.00087   0.00324
   D23       -3.12857  -0.00002  -0.00041  -0.00109  -0.00150  -3.13007
   D24        0.00970  -0.00002   0.00023  -0.00026  -0.00004   0.00966
   D25       -2.99344  -0.00003   0.00030   0.00136   0.00166  -2.99179
   D26       -3.11664   0.00004   0.00072   0.00057   0.00129  -3.11535
   D27        0.16340   0.00003   0.00079   0.00219   0.00298   0.16638
   D28        0.00187  -0.00002  -0.00043   0.00132   0.00089   0.00276
   D29       -3.13306  -0.00005  -0.00028  -0.00100  -0.00127  -3.13433
   D30        3.13451   0.00001   0.00053   0.00100   0.00152   3.13604
   D31       -0.00041  -0.00002   0.00068  -0.00133  -0.00064  -0.00105
   D32       -0.00695   0.00002   0.00013  -0.00065  -0.00052  -0.00747
   D33        2.99283   0.00008   0.00016  -0.00204  -0.00186   2.99098
   D34        3.12782   0.00005  -0.00003   0.00173   0.00170   3.12952
   D35       -0.15559   0.00011   0.00001   0.00034   0.00036  -0.15523
   D36        0.87849   0.00004   0.00120  -0.00235  -0.00113   0.87736
   D37        3.03466   0.00003   0.00071  -0.00306  -0.00235   3.03232
   D38       -1.13061  -0.00004  -0.00074  -0.00567  -0.00642  -1.13703
   D39       -2.09492   0.00000   0.00123  -0.00059   0.00066  -2.09426
   D40        0.06126  -0.00001   0.00074  -0.00130  -0.00056   0.06070
   D41        2.17917  -0.00008  -0.00070  -0.00391  -0.00463   2.17454
   D42       -1.05369   0.00003  -0.00067   0.00191   0.00122  -1.05247
   D43        1.06165  -0.00001  -0.00096   0.00134   0.00036   1.06200
   D44        3.08841   0.00001  -0.00095   0.00156   0.00060   3.08901
   D45       -3.13885   0.00001  -0.00070   0.00175   0.00105  -3.13779
   D46       -1.02351  -0.00002  -0.00098   0.00118   0.00019  -1.02332
   D47        1.00326  -0.00001  -0.00097   0.00139   0.00044   1.00369
   D48        1.05755   0.00002  -0.00065   0.00191   0.00128   1.05882
   D49       -3.11030  -0.00001  -0.00094   0.00134   0.00042  -3.10989
   D50       -1.08354   0.00000  -0.00093   0.00156   0.00066  -1.08288
   D51        1.44870  -0.00001   0.00640   0.00485   0.01125   1.45995
   D52       -1.64173   0.00009   0.00803   0.00697   0.01501  -1.62672
   D53       -0.67146   0.00001   0.00660   0.00530   0.01191  -0.65955
   D54        2.52131   0.00011   0.00823   0.00742   0.01567   2.53697
   D55       -2.69510  -0.00002   0.00651   0.00520   0.01170  -2.68340
   D56        0.49766   0.00008   0.00814   0.00731   0.01546   0.51312
   D57       -3.09395  -0.00004   0.00021  -0.00071  -0.00047  -3.09442
   D58        0.02268   0.00010   0.00093   0.00230   0.00323   0.02592
   D59        0.00366  -0.00012  -0.00120  -0.00253  -0.00370  -0.00004
   D60        3.12029   0.00002  -0.00047   0.00048   0.00000   3.12030
   D61        3.10081  -0.00005  -0.00105   0.00000  -0.00108   3.09973
   D62       -0.04810  -0.00002  -0.00026  -0.00072  -0.00099  -0.04909
   D63       -0.00133   0.00003   0.00020   0.00165   0.00183   0.00050
   D64        3.13295   0.00005   0.00098   0.00093   0.00191   3.13487
   D65       -0.00466   0.00018   0.00176   0.00250   0.00424  -0.00043
   D66        3.08255   0.00004   0.00400   0.00184   0.00582   3.08837
   D67       -3.12287   0.00004   0.00109  -0.00033   0.00076  -3.12210
   D68       -0.03566  -0.00010   0.00333  -0.00099   0.00234  -0.03331
   D69       -0.00158   0.00009   0.00091  -0.00014   0.00078  -0.00080
   D70       -3.13420   0.00001   0.00062  -0.00069  -0.00004  -3.13424
   D71       -3.13583   0.00006   0.00012   0.00058   0.00069  -3.13513
   D72        0.01473  -0.00002  -0.00017   0.00004  -0.00013   0.01460
   D73        0.00375  -0.00016  -0.00161  -0.00141  -0.00301   0.00074
   D74       -3.07838  -0.00002  -0.00415  -0.00070  -0.00479  -3.08316
   D75        3.13612  -0.00008  -0.00130  -0.00086  -0.00217   3.13395
   D76        0.05399   0.00006  -0.00384  -0.00014  -0.00394   0.05005
   D77       -0.25237   0.00001   0.00119  -0.00402  -0.00277  -0.25514
   D78       -2.39921   0.00008   0.00478  -0.00395   0.00090  -2.39831
   D79        1.73272   0.00011   0.00577  -0.00568   0.00007   1.73279
   D80        2.82067  -0.00015   0.00406  -0.00483  -0.00074   2.81993
   D81        0.67383  -0.00009   0.00765  -0.00477   0.00293   0.67677
   D82       -1.47743  -0.00005   0.00864  -0.00649   0.00210  -1.47533
   D83       -1.06510   0.00001  -0.00022  -0.00021  -0.00044  -1.06554
   D84        3.08957   0.00000  -0.00046  -0.00015  -0.00061   3.08897
   D85        1.06278   0.00000  -0.00046  -0.00011  -0.00059   1.06219
   D86        1.06174   0.00000  -0.00024  -0.00032  -0.00053   1.06121
   D87       -1.06677  -0.00001  -0.00047  -0.00025  -0.00070  -1.06747
   D88       -3.09356  -0.00001  -0.00047  -0.00022  -0.00068  -3.09424
   D89        3.14092   0.00001  -0.00009  -0.00021  -0.00031   3.14061
   D90        1.01241   0.00000  -0.00033  -0.00014  -0.00048   1.01193
   D91       -1.01438  -0.00001  -0.00033  -0.00011  -0.00046  -1.01484
   D92        0.05384   0.00000   0.00560   0.00257   0.00815   0.06199
   D93       -3.08869  -0.00003   0.00455   0.00242   0.00696  -3.08173
   D94        2.18410   0.00000   0.00578   0.00248   0.00825   2.19235
   D95       -0.95843  -0.00003   0.00473   0.00234   0.00706  -0.95137
   D96       -2.07539   0.00003   0.00587   0.00255   0.00841  -2.06697
   D97        1.06527   0.00000   0.00482   0.00240   0.00722   1.07249
   D98       -3.14149  -0.00003  -0.00048  -0.00016  -0.00066   3.14103
   D99        0.01906  -0.00004  -0.00148  -0.00103  -0.00253   0.01653
   D100       0.00091  -0.00001   0.00042  -0.00003   0.00037   0.00128
   D101      -3.12172  -0.00002  -0.00058  -0.00091  -0.00150  -3.12322
   D102      -3.14142   0.00001   0.00014   0.00015   0.00031  -3.14111
   D103      -0.00038   0.00001   0.00051  -0.00037   0.00013  -0.00025
   D104      -0.00055  -0.00002  -0.00066   0.00004  -0.00061  -0.00115
   D105       3.14049  -0.00001  -0.00030  -0.00049  -0.00078   3.13971
   D106      -0.00094   0.00002  -0.00003   0.00001   0.00000  -0.00095
   D107       3.10770   0.00005  -0.00102  -0.00127  -0.00232   3.10538
   D108       3.12293   0.00003   0.00091   0.00083   0.00175   3.12468
   D109      -0.05161   0.00006  -0.00009  -0.00045  -0.00057  -0.05217
   D110      -0.00003   0.00003   0.00067  -0.00003   0.00063   0.00061
   D111      -3.14139   0.00001  -0.00034  -0.00018  -0.00054   3.14126
   D112      -3.14107   0.00003   0.00031   0.00049   0.00081  -3.14025
   D113       0.00075   0.00000  -0.00070   0.00034  -0.00036   0.00040
   D114       0.00058  -0.00003  -0.00039   0.00001  -0.00038   0.00020
   D115      -3.10215  -0.00008   0.00079   0.00151   0.00225  -3.09990
   D116      -3.14125  -0.00001   0.00065   0.00017   0.00082  -3.14042
   D117       0.03920  -0.00005   0.00183   0.00167   0.00346   0.04267
   D118      -1.13036   0.00000  -0.00547  -0.00709  -0.01255  -1.14291
   D119       1.03318  -0.00014  -0.00912  -0.00746  -0.01664   1.01654
   D120       3.12305  -0.00006  -0.00814  -0.00259  -0.01077   3.11228
   D121       1.96782   0.00004  -0.00679  -0.00877  -0.01553   1.95230
   D122      -2.15182  -0.00010  -0.01044  -0.00914  -0.01961  -2.17144
   D123      -0.06195  -0.00002  -0.00946  -0.00427  -0.01374  -0.07570
   D124      -0.58249  -0.00004   0.00040   0.01748   0.01795  -0.56454
   D125      -2.64984   0.00003   0.00130   0.01724   0.01842  -2.63142
   D126       1.50258  -0.00005  -0.00113   0.01544   0.01436   1.51694
   D127       2.43263   0.00004  -0.00802   0.02251   0.01457   2.44720
   D128       0.36529   0.00011  -0.00712   0.02228   0.01504   0.38032
   D129      -1.76548   0.00003  -0.00954   0.02047   0.01097  -1.75451
         Item               Value     Threshold  Converged?
 Maximum Force            0.000569     0.000450     NO 
 RMS     Force            0.000096     0.000300     YES
 Maximum Displacement     0.085494     0.001800     NO 
 RMS     Displacement     0.013256     0.001200     NO 
 Predicted change in Energy=-1.114630D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.244408   -3.105278    1.597575
      3          6           0       -1.983978   -2.600458    0.954139
      4          6           0       -1.749161   -1.605009    0.020514
      5          7           0       -0.706982   -3.073584    1.294861
      6          6           0        0.236705   -2.383042    0.594945
      7          7           0       -0.360064   -1.465442   -0.196782
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.409635    4.188416    1.190447
     10          6           0       -1.405608    3.438715    0.357698
     11          6           0       -1.261764    2.089305    0.081411
     12          7           0       -0.317711    4.048079   -0.284980
     13          6           0        0.433176    3.098516   -0.912649
     14          7           0       -0.112691    1.878213   -0.711821
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.708822   -0.025975    1.001636
     17          6           0        4.580198   -0.117057    0.009907
     18          6           0        3.215606    0.083366    0.135354
     19          7           0        4.764786   -0.454328   -1.340947
     20          6           0        3.560184   -0.453386   -1.980458
     21          7           0        2.580446   -0.128357   -1.110454
     22          1           0       -4.323383   -3.025943    3.493324
     23          1           0       -3.393839   -1.554645    3.154102
     24          1           0       -2.567684   -3.029927    3.702172
     25          1           0       -4.099914   -2.740118    1.018981
     26          1           0       -3.279571   -4.202123    1.545199
     27          1           0       -2.478990   -1.008185   -0.504362
     28          1           0       -0.519574   -3.820506    1.955396
     29          1           0        1.298003   -2.560279    0.671708
     30          1           0       -1.996705    3.192142    3.108930
     31          1           0       -2.809045    4.761576    3.258750
     32          1           0       -1.080104    4.697060    2.877413
     33          1           0       -3.393205    3.722426    1.061249
     34          1           0       -2.505072    5.217973    0.820609
     35          1           0       -1.890039    1.278595    0.413155
     36          1           0       -0.125522    5.044520   -0.286365
     37          1           0        1.329847    3.312545   -1.473133
     38          1           0        4.705279    1.243272    2.488124
     39          1           0        4.557837   -0.504709    2.811215
     40          1           0        6.085374    0.333290    3.111828
     41          1           0        6.271876   -0.970536    0.998346
     42          1           0        6.412846    0.754912    0.679192
     43          1           0        2.668252    0.373489    1.018042
     44          1           0        5.658414   -0.665386   -1.773270
     45          1           0        3.434858   -0.681125   -3.027499
     46          8           0       -0.096697   -0.275959   -3.182135
     47          1           0       -0.300114   -1.153130   -3.564338
     48          1           0       -0.344380    0.431868   -3.809611
     49         12           0        0.543031    0.019803   -1.286955
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553648   0.000000
     3  C    2.542551   1.502510   0.000000
     4  C    3.618916   2.640775   1.384816   0.000000
     5  N    3.243526   2.555616   1.403802   2.206085   0.000000
     6  C    4.397290   3.693919   2.260028   2.208839   1.362819
     7  N    4.610239   3.772031   2.291283   1.412900   2.220691
     8  C    6.996065   7.492948   7.029659   6.408446   7.536451
     9  C    7.158414   7.352589   6.806308   5.947162   7.459663
    10  C    6.953624   6.909581   6.096053   5.066643   6.616372
    11  C    5.992889   5.763100   4.824638   3.726825   5.332511
    12  N    8.095542   7.954878   6.965265   5.839502   7.305170
    13  C    7.968969   7.636288   6.465743   5.268447   6.653411
    14  N    6.748115   6.322669   5.131826   3.917548   5.375895
    15  C    9.117429   9.160635   7.904515   7.618728   6.910279
    16  C    9.688201   9.486706   8.112300   7.686187   7.108899
    17  C    8.901577   8.524941   7.081473   6.501915   6.192449
    18  C    7.724319   7.351008   5.908383   5.245256   5.166961
    19  N    9.525069   8.933623   7.444401   6.753454   6.614244
    20  C    8.866099   8.132485   6.630197   5.789582   5.983465
    21  N    7.710478   7.079858   5.586393   4.712227   5.026637
    22  H    1.095025   2.182738   3.478694   4.550393   4.232477
    23  H    1.096324   2.202173   2.814475   3.539333   3.603215
    24  H    1.097615   2.212004   2.841979   4.031747   3.042904
    25  H    2.179773   1.095446   2.121531   2.794897   3.420423
    26  H    2.183743   1.098658   2.143185   3.378139   2.820369
    27  H    4.040638   3.066236   2.215310   1.079048   3.262375
    28  H    3.291808   2.839772   2.153024   3.188116   1.014555
    29  H    5.264095   4.667735   3.294356   3.259111   2.161427
    30  H    6.002919   6.595335   6.180412   5.710713   6.649327
    31  H    7.434245   8.052107   7.758318   7.221006   8.346571
    32  H    7.700655   8.197479   7.600641   6.951660   7.938929
    33  H    6.681518   6.850351   6.478908   5.671646   7.311369
    34  H    8.230102   8.392068   7.836915   6.911197   8.497527
    35  H    4.974098   4.738724   3.917722   2.913621   4.595486
    36  H    9.005574   8.927254   7.964822   6.851759   8.291078
    37  H    8.856929   8.458221   7.199770   5.991127   7.252110
    38  H    8.996011   9.104970   7.865973   7.474062   7.025076
    39  H    8.230452   8.313297   7.115915   6.984046   6.051179
    40  H    9.927896  10.057909   8.853075   8.642521   7.813082
    41  H   10.018496   9.771175   8.415327   8.105291   7.294874
    42  H   10.644571  10.440644   9.046588   8.521821   8.107304
    43  H    7.070856   6.884564   5.521928   4.941969   4.832302
    44  H   10.450561   9.827304   8.342028   7.679370   7.465327
    45  H    9.360535   8.478232   6.992930   6.084242   6.446820
    46  O    7.456359   6.384259   5.106260   3.841090   5.314381
    47  H    7.472533   6.255006   5.034560   3.892955   5.240754
    48  H    8.132435   7.082317   5.880187   4.559839   6.202846
    49  Mg   6.447878   5.694852   4.274816   3.098973   4.218691
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350909   0.000000
     8  C    7.286519   6.590238   0.000000
     9  C    7.109276   6.171811   1.553483   0.000000
    10  C    6.053621   5.044934   2.547965   1.504525   0.000000
    11  C    4.744578   3.677864   3.459258   2.637012   1.384894
    12  N    6.514673   5.514390   3.453518   2.563733   1.402811
    13  C    5.688490   4.687367   4.520448   3.700334   2.260673
    14  N    4.470796   3.392122   4.562126   3.772481   2.291434
    15  C    5.947778   6.417533   8.270343   8.668440   7.634398
    16  C    5.972037   6.351351   8.997512   9.149103   7.939385
    17  C    4.933851   5.125139   8.358079   8.293886   6.970964
    18  C    3.894643   3.910823   7.161168   7.043294   5.715192
    19  N    5.288774   5.347481   9.190414   8.912651   7.490990
    20  C    4.626206   4.424263   8.664618   8.199981   6.728633
    21  N    3.672207   3.356962   7.398455   6.987816   5.546899
    22  H    5.441353   5.635595   7.625739   7.811059   7.754828
    23  H    4.518449   4.521080   5.936000   6.148768   6.058595
    24  H    4.235318   4.745844   7.325986   7.644490   7.374229
    25  H    4.371907   4.133927   7.438399   7.133795   6.773076
    26  H    4.071392   4.364337   8.578772   8.442973   7.956400
    27  H    3.236311   2.189415   6.137864   5.466429   4.655128
    28  H    2.118747   3.194314   8.206734   8.264400   7.485585
    29  H    1.078730   2.168439   7.817646   7.717549   6.587567
    30  H    6.510831   5.941331   1.096414   2.200830   2.824796
    31  H    8.210847   7.530867   1.095242   2.183098   3.483633
    32  H    7.554568   6.924273   1.096791   2.207312   2.835199
    33  H    7.118316   6.139752   2.176871   1.096015   2.127445
    34  H    8.083545   7.092544   2.182724   1.098124   2.142165
    35  H    4.238358   3.200404   3.720392   3.056341   2.214467
    36  H    7.488431   6.514802   3.648220   2.851501   2.152218
    37  H    6.157241   5.226283   5.442401   4.673920   3.294020
    38  H    6.058254   6.340627   7.376854   7.808959   6.833858
    39  H    5.206935   5.844382   8.114043   8.555582   7.558638
    40  H    6.922434   7.464985   9.016991   9.524646   8.564094
    41  H    6.211376   6.756914   9.945244  10.100511   8.876693
    42  H    6.928100   7.181199   9.357681   9.480849   8.272507
    43  H    3.699986   3.745419   6.305789   6.353608   5.140816
    44  H    6.160658   6.272758  10.155256   9.870989   8.443048
    45  H    5.123163   4.798911   9.314520   8.698368   7.201580
    46  O    4.337890   3.224371   7.649668   6.663318   5.295513
    47  H    4.370411   3.382539   8.428841   7.455881   6.139179
    48  H    5.259419   4.080755   7.716349   6.586161   5.247265
    49  Mg   3.067417   2.051832   6.336358   5.677420   4.265095
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205056   0.000000
    13  C    2.208955   1.363624   0.000000
    14  N    1.412142   2.220933   1.351829   0.000000
    15  C    7.135546   7.234808   6.491051   6.400743   0.000000
    16  C    7.342363   7.387313   6.423346   6.360179   1.543300
    17  C    6.245131   6.436212   5.328115   5.150262   2.541369
    18  C    4.906479   5.327284   4.234543   3.875144   3.061574
    19  N    6.694212   6.871572   5.618628   5.443007   3.874694
    20  C    5.828186   6.178665   4.851226   4.531644   4.776473
    21  N    4.593598   5.150081   3.881057   3.382043   4.443226
    22  H    6.868801   8.964529   8.918881   7.711285  10.161084
    23  H    5.221642   7.258124   7.268866   6.123382   8.842672
    24  H    6.404833   8.429587   8.237691   7.042739   8.562015
    25  H    5.679566   7.879404   7.640009   6.342129   9.904993
    26  H    6.767296   8.954776   8.551306   7.217601   9.655724
    27  H    3.379233   5.503187   5.050980   3.738142   8.347291
    28  H    6.244080   8.183805   7.550250   6.305157   7.075271
    29  H    5.340364   6.869948   5.939703   4.858439   5.158430
    30  H    3.304884   3.882045   4.699594   4.458033   7.817493
    31  H    4.430642   4.390198   5.538802   5.599065   9.237876
    32  H    3.827664   3.317099   4.382914   4.665231   7.712626
    33  H    2.858357   3.372988   4.350486   4.160129   9.383143
    34  H    3.446852   2.715792   4.016166   4.384726   9.315313
    35  H    1.077977   3.260314   3.235304   2.187254   7.465569
    36  H    3.187412   1.014806   2.119271   3.194789   7.665441
    37  H    3.260271   2.160362   1.078874   2.172054   6.297720
    38  H    6.489502   6.386507   5.766979   5.818559   1.096980
    39  H    6.931702   7.354269   6.622931   6.316956   1.097026
    40  H    8.139253   8.144781   7.469286   7.444669   1.094440
    41  H    8.182855   8.381890   7.368819   7.197412   2.172692
    42  H    7.812655   7.554797   6.616864   6.766044   2.172025
    43  H    4.389342   4.910850   4.018570   3.604201   2.926294
    44  H    7.675743   7.755374   6.496979   6.395485   4.335079
    45  H    6.276852   6.630880   5.269570   4.949514   5.829016
    46  O    4.195544   5.209574   4.101025   3.277677   7.759114
    47  H    4.972891   6.148746   5.064154   4.166656   8.282216
    48  H    4.327672   5.049824   4.013476   3.426645   8.370209
    49  Mg   3.067988   4.239321   3.103328   2.052910   5.988319
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505196   0.000000
    18  C    2.641690   1.384925   0.000000
    19  N    2.561715   1.404503   2.206476   0.000000
    20  C    3.700299   2.261658   2.209863   1.363834   0.000000
    21  N    3.775996   2.292236   1.414317   2.220524   1.349977
    22  H   10.763525   9.993476   8.819303  10.610287   9.936345
    23  H    9.477784   8.691254   7.448536   9.379729   8.714064
    24  H    9.209624   8.556276   7.474037   9.264549   8.745377
    25  H   10.177337   9.123761   7.891114   9.453940   8.538318
    26  H    9.926071   8.990042   7.908249   9.332067   8.559528
    27  H    8.382902   7.133773   5.833450   7.312928   6.241657
    28  H    7.355342   6.596070   5.701258   7.079654   6.593396
    29  H    5.097733   4.144891   3.309643   4.528178   4.073137
    30  H    8.612323   7.988141   6.758315   8.877832   8.370827
    31  H   10.028423   9.431699   8.242431  10.282303   9.757673
    32  H    8.480278   7.964755   6.874458   8.859689   8.465120
    33  H    9.843829   8.911908   7.601080   9.474631   8.662505
    34  H    9.746785   8.906225   7.717508   9.470911   8.763425
    35  H    7.732458   6.631321   5.251034   7.096942   6.199521
    36  H    7.836354   6.990956   5.996168   7.434015   6.832375
    37  H    6.037021   4.952410   4.070739   5.099570   4.406134
    38  H    2.197211   2.829789   3.016627   4.188935   4.915091
    39  H    2.197392   2.828092   3.050844   4.157621   4.894699
    40  H    2.173425   3.477109   4.142153   4.710786   5.738190
    41  H    1.099653   2.137104   3.346080   2.830209   4.061280
    42  H    1.099729   2.137024   3.311960   2.873904   4.083063
    43  H    3.066742   2.216418   1.078381   3.262754   3.235779
    44  H    2.848067   2.154746   3.189167   1.014899   2.119067
    45  H    4.672694   3.294816   3.261312   2.159769   1.078827
    46  O    7.160341   5.664602   4.701722   5.201519   3.853346
    47  H    7.630591   6.137273   5.251374   5.575393   4.230865
    48  H    7.745900   6.256317   5.325194   5.743102   4.401714
    49  Mg   5.650234   4.242558   3.028144   4.248638   3.131783
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.789404   0.000000
    23  H    7.477487   1.773088   0.000000
    24  H    7.621267   1.768082   1.777463   0.000000
    25  H    7.482178   2.500801   2.542170   3.103423   0.000000
    26  H    7.614975   2.503624   3.100124   2.556044   1.757079
    27  H    5.171009   4.842998   3.810502   4.668002   2.819142
    28  H    5.713276   4.179176   3.851288   2.805529   3.855249
    29  H    3.276432   6.307007   5.402496   4.934351   5.412065
    30  H    7.055439   6.650246   4.948334   6.276312   6.631975
    31  H    8.488108   7.936856   6.344098   7.807842   7.934628
    32  H    7.251713   8.398986   6.671862   7.911981   8.239214
    33  H    7.431643   7.233304   5.676927   7.297276   6.501207
    34  H    7.627237   8.855044   7.218272   8.737001   8.118750
    35  H    4.928096   5.825603   4.219177   5.462619   4.626082
    36  H    5.895764   9.850911   8.128202   9.331092   8.837437
    37  H    3.679041   9.838756   8.210606   9.066504   8.504567
    38  H    4.398414  10.037597   8.594625   8.522331   9.775336
    39  H    4.408084   9.257319   8.028019   7.612068   9.119529
    40  H    5.506842  10.944049   9.665483   9.302426  10.842782
    41  H    4.333931  11.077415   9.920409   9.470458  10.521686
    42  H    4.320913  11.725221  10.374503  10.203594  11.083718
    43  H    2.188619   8.158806   6.710395   6.797266   7.450008
    44  H    3.193997  11.530200  10.344712  10.160719  10.359833
    45  H    2.170400  10.402385   9.252369   9.318576   8.796945
    46  O    3.388324   8.365945   7.256313   7.815613   6.304538
    47  H    3.920374   8.336948   7.407414   7.840052   6.161479
    48  H    4.019192   9.006762   7.857399   8.564694   6.890633
    49  Mg   2.050405   7.470584   6.140100   6.623352   5.872942
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.878514   0.000000
    28  H    2.816287   4.218871   0.000000
    29  H    4.940933   4.249449   2.557267   0.000000
    30  H    7.665909   5.561585   7.258773   7.062967   0.000000
    31  H    9.138137   6.896382   8.977334   8.784656   1.773546
    32  H    9.263256   6.778134   8.585641   7.949182   1.777227
    33  H    7.940126   5.066123   8.121150   7.850577   2.534643
    34  H    9.479615   6.365632   9.323307   8.659490   3.098200
    35  H    5.766333   2.533390   5.500683   4.996741   3.307604
    36  H    9.939972   6.497812   9.152565   7.795979   4.296586
    37  H    9.318117   5.840759   8.127459   6.252313   5.663545
    38  H    9.710781   8.101713   7.295529   5.419954   7.007145
    39  H    8.757775   7.795093   6.124299   4.407877   7.531093
    40  H   10.522665   9.392802   7.887756   6.102938   8.572808
    41  H   10.098135   8.879032   7.427117   5.231958   9.494834
    42  H   10.920856   9.141885   8.403666   6.095258   9.086487
    43  H    7.522680   5.542638   5.350744   3.256459   5.837674
    44  H   10.168988   8.242875   7.875613   5.346188   9.864950
    45  H    8.853844   6.437918   7.093835   4.667066   9.064206
    46  O    6.920487   3.658134   6.255946   4.692058   7.430697
    47  H    6.654389   3.759250   6.134373   4.741111   8.142009
    48  H    7.665716   4.189866   7.165799   5.633168   7.629908
    49  Mg   6.360664   3.286613   5.137115   3.326134   5.986468
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771671   0.000000
    33  H    2.500017   3.098194   0.000000
    34  H    2.499046   2.555842   1.755948   0.000000
    35  H    4.590548   4.291208   2.941401   4.007865   0.000000
    36  H    4.455242   3.322867   3.773824   2.630158   4.217230
    37  H    6.451420   5.162557   5.375715   4.857830   4.250023
    38  H    8.332910   6.749137   8.588808   8.400477   6.914113
    39  H    9.066697   7.671320   9.173338   9.305713   7.106755
    40  H    9.936900   8.392944  10.273002  10.144239   8.472523
    41  H   10.974044   9.471227  10.744377  10.740766   8.486336
    42  H   10.380305   8.747399  10.252353   9.973373   8.323636
    43  H    7.367283   6.016701   6.925208   7.090225   4.686483
    44  H   11.245932   9.787354  10.450799  10.391565   8.095595
    45  H   10.398377   9.174843   9.095690   9.213581   6.635747
    46  O    8.615021   7.900388   6.697787   7.211485   4.307995
    47  H    9.371926   8.736662   7.398263   8.042422   4.925606
    48  H    8.647697   7.965516   6.621811   7.001024   4.575780
    49  Mg   7.374568   6.469410   5.892150   6.383865   3.224091
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554653   0.000000
    38  H    6.744176   5.600624   0.000000
    39  H    7.894479   6.583843   1.783694   0.000000
    40  H    8.504036   7.246576   1.766844   1.768044   0.000000
    41  H    8.874575   6.991183   3.094287   2.537995   2.490292
    42  H    7.879295   6.083656   2.535057   3.094063   2.490527
    43  H    5.596890   4.078643   2.658410   2.749042   4.007777
    44  H    8.262435   5.886469   4.765597   4.717477   5.004381
    45  H    7.278265   4.774571   5.978242   5.948343   6.763551
    46  O    6.057542   4.222923   7.584120   7.591920   8.843255
    47  H    7.013305   5.193473   8.211517   8.041630   9.357088
    48  H    5.808418   4.069455   8.112885   8.291214   9.447633
    49  Mg   5.166810   3.390559   5.750862   5.760970   7.082735
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760370   0.000000
    43  H    3.846153   3.779191   0.000000
    44  H    2.855049   2.932743   4.220397   0.000000
    45  H    4.933544   4.966908   4.250447   2.552948   0.000000
    46  O    7.649678   7.638500   5.070326   5.937833   3.558082
    47  H    8.002655   8.167742   5.669212   6.240984   3.802763
    48  H    8.298074   8.118732   5.690834   6.433054   4.016602
    49  Mg   6.246842   6.233847   3.155102   5.183930   3.447239
                   46         47         48         49
    46  O    0.000000
    47  H    0.978206   0.000000
    48  H    0.977799   1.604473   0.000000
    49  Mg   2.021987   2.696876   2.705751   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.342374   -3.102706   -1.745886
      2          6           0        3.871251   -3.445738   -0.305679
      3          6           0        2.512570   -2.885027    0.005971
      4          6           0        2.102108   -1.820209    0.790444
      5          7           0        1.330639   -3.373776   -0.572669
      6          6           0        0.272863   -2.625787   -0.149705
      7          7           0        0.702816   -1.655049    0.685618
      8          6           0        3.115069    3.771709   -2.171403
      9          6           0        3.138173    3.863425   -0.620802
     10          6           0        1.958771    3.185797    0.022180
     11          6           0        1.726368    1.862177    0.356772
     12          7           0        0.770986    3.849505    0.363555
     13          6           0       -0.121214    2.955336    0.877278
     14          7           0        0.426738    1.719610    0.890420
     15          6           0       -4.128550   -0.075815   -3.232118
     16          6           0       -4.920373   -0.268645   -1.921543
     17          6           0       -4.039066   -0.292204   -0.701560
     18          6           0       -2.675868   -0.111240   -0.537365
     19          7           0       -4.523141   -0.525037    0.596165
     20          6           0       -3.488359   -0.484006    1.483625
     21          7           0       -2.334403   -0.232475    0.829747
     22          1           0        5.341136   -3.517471   -1.917707
     23          1           0        4.394473   -2.018366   -1.898920
     24          1           0        3.674332   -3.525164   -2.507469
     25          1           0        4.587391   -3.043749    0.419270
     26          1           0        3.868439   -4.535694   -0.167701
     27          1           0        2.712854   -1.190424    1.418699
     28          1           0        1.275202   -4.167221   -1.202505
     29          1           0       -0.749631   -2.801016   -0.445437
     30          1           0        3.132718    2.727735   -2.505962
     31          1           0        3.994582    4.275711   -2.586126
     32          1           0        2.223076    4.252126   -2.591522
     33          1           0        4.058329    3.401787   -0.244699
     34          1           0        3.174236    4.917330   -0.314433
     35          1           0        2.392971    1.024390    0.231122
     36          1           0        0.606504    4.844494    0.250527
     37          1           0       -1.113695    3.217318    1.209415
     38          1           0       -3.585984    0.877575   -3.238100
     39          1           0       -3.412179   -0.890812   -3.393544
     40          1           0       -4.816645   -0.067466   -4.083149
     41          1           0       -5.492361   -1.206354   -1.974147
     42          1           0       -5.659518    0.539223   -1.819476
     43          1           0       -1.941692    0.107503   -1.296339
     44          1           0       -5.494490   -0.696631    0.835032
     45          1           0       -3.600982   -0.632740    2.546198
     46          8           0       -0.180763   -0.241346    3.445563
     47          1           0       -0.086635   -1.088467    3.925575
     48          1           0       -0.060199    0.510201    4.059350
     49         12           0       -0.382356   -0.085409    1.439703
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2030006      0.1558846      0.1181353
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.3858737352 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12310 LenP2D=   47570.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.57D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.001901    0.000176    0.002223 Ang=  -0.34 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400850545     A.U. after    9 cycles
            NFock=  9  Conv=0.68D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12310 LenP2D=   47570.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000109805    0.000057422   -0.000029679
      3        6           0.000322739   -0.000279870    0.000233212
      4        6           0.000169216    0.000158311    0.000046921
      5        7          -0.000322774   -0.000098502   -0.000104084
      6        6           0.000130976    0.000241102   -0.000281037
      7        7          -0.000307463   -0.000048320    0.000205820
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002124    0.000026401    0.000079823
     10        6           0.000132292    0.000118829   -0.000127487
     11        6           0.000005681    0.000040550    0.000107178
     12        7          -0.000205575    0.000091584    0.000160867
     13        6           0.000122818   -0.000531892    0.000126655
     14        7          -0.000152632    0.000395193   -0.000176451
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000003302    0.000014655   -0.000026676
     17        6           0.000076514   -0.000058401   -0.000096377
     18        6          -0.000047828    0.000116553   -0.000053896
     19        7           0.000069404    0.000037709    0.000083295
     20        6          -0.000148527    0.000079095   -0.000069065
     21        7           0.000120551   -0.000166236    0.000173388
     22        1           0.000008285   -0.000006067    0.000009052
     23        1           0.000009728   -0.000071173   -0.000015761
     24        1          -0.000051947    0.000016647   -0.000042008
     25        1           0.000067691   -0.000022430    0.000010704
     26        1          -0.000017967    0.000072074    0.000042632
     27        1           0.000021861   -0.000102617   -0.000007849
     28        1          -0.000006913   -0.000000709   -0.000052920
     29        1          -0.000060815    0.000057731    0.000085686
     30        1           0.000011249    0.000045357   -0.000028629
     31        1           0.000031179    0.000000219   -0.000000047
     32        1          -0.000033485   -0.000006792    0.000002897
     33        1           0.000067389   -0.000013558    0.000033533
     34        1          -0.000024185   -0.000056220    0.000013141
     35        1           0.000024938    0.000072749   -0.000147461
     36        1          -0.000038160   -0.000062615   -0.000000696
     37        1          -0.000103920    0.000019090    0.000007932
     38        1          -0.000009728    0.000006901   -0.000007632
     39        1          -0.000004571   -0.000001194   -0.000007981
     40        1          -0.000010659   -0.000002755   -0.000012988
     41        1          -0.000005266    0.000000156    0.000018988
     42        1          -0.000002409   -0.000006513   -0.000000026
     43        1          -0.000007687   -0.000064088   -0.000000196
     44        1          -0.000004183    0.000008135   -0.000008741
     45        1           0.000007397   -0.000049236    0.000015813
     46        8          -0.000152778    0.000051712    0.000274172
     47        1           0.000128461    0.000013447    0.000149451
     48        1           0.000128024    0.000032444   -0.000079730
     49       12           0.000143600   -0.000185668   -0.000511788
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000531892 RMS     0.000121013

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000369414 RMS     0.000064725
 Search for a local minimum.
 Step number  23 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20   21   22   23
 DE= -1.71D-05 DEPred=-1.11D-05 R= 1.53D+00
 TightC=F SS=  1.41D+00  RLast= 6.99D-02 DXNew= 3.4847D+00 2.0957D-01
 Trust test= 1.53D+00 RLast= 6.99D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00073   0.00145   0.00224   0.00230   0.00231
     Eigenvalues ---    0.00238   0.00536   0.00734   0.00875   0.01050
     Eigenvalues ---    0.01413   0.01458   0.01487   0.01628   0.01796
     Eigenvalues ---    0.01824   0.01860   0.01874   0.01927   0.01943
     Eigenvalues ---    0.02023   0.02085   0.02211   0.02260   0.02280
     Eigenvalues ---    0.02484   0.02603   0.03109   0.03465   0.03630
     Eigenvalues ---    0.03979   0.04036   0.04282   0.04918   0.05294
     Eigenvalues ---    0.05306   0.05346   0.05356   0.05366   0.05427
     Eigenvalues ---    0.05551   0.05557   0.05570   0.05762   0.06813
     Eigenvalues ---    0.08216   0.09426   0.09446   0.09461   0.09606
     Eigenvalues ---    0.10319   0.12165   0.12304   0.12856   0.12885
     Eigenvalues ---    0.12910   0.13036   0.15942   0.15989   0.15994
     Eigenvalues ---    0.15995   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16005   0.16008   0.16016   0.16036   0.16083
     Eigenvalues ---    0.16555   0.17027   0.18624   0.19600   0.22073
     Eigenvalues ---    0.22411   0.22756   0.22776   0.23089   0.23437
     Eigenvalues ---    0.23589   0.23993   0.24532   0.24854   0.25130
     Eigenvalues ---    0.26117   0.27415   0.27748   0.28006   0.31820
     Eigenvalues ---    0.31936   0.32211   0.33709   0.33718   0.33770
     Eigenvalues ---    0.33799   0.33873   0.33963   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34111   0.34121   0.34218   0.34239
     Eigenvalues ---    0.34297   0.34566   0.35742   0.36118   0.36195
     Eigenvalues ---    0.36333   0.36356   0.36868   0.39231   0.39322
     Eigenvalues ---    0.40292   0.42770   0.43028   0.43125   0.45407
     Eigenvalues ---    0.45421   0.45511   0.45577   0.45583   0.46108
     Eigenvalues ---    0.49396   0.49498   0.49888   0.51420   0.53345
     Eigenvalues ---    0.54373   0.54718   0.553281000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-3.02089804D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.45052   -0.15709   -0.38397   -0.10441    0.19495
 Iteration  1 RMS(Cart)=  0.01124437 RMS(Int)=  0.00004426
 Iteration  2 RMS(Cart)=  0.00005677 RMS(Int)=  0.00001158
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001158
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00003   0.00001   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00006   0.00001   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00002  -0.00001   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00001  -0.00001   0.00000   0.00000   7.95292
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87687  -0.00001   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823  -0.00001  -0.00001   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00005   0.00000   0.00000   0.00000   4.60240
    R1        2.93597  -0.00006  -0.00022  -0.00008  -0.00030   2.93567
    R2        2.06930   0.00000   0.00000  -0.00002  -0.00002   2.06928
    R3        2.07175  -0.00007  -0.00025  -0.00009  -0.00033   2.07142
    R4        2.07419  -0.00007  -0.00019  -0.00011  -0.00031   2.07388
    R5        2.83933   0.00000   0.00002  -0.00002  -0.00001   2.83933
    R6        2.07009  -0.00007  -0.00018  -0.00011  -0.00029   2.06980
    R7        2.07616  -0.00007  -0.00024  -0.00011  -0.00034   2.07582
    R8        2.61692   0.00008   0.00006   0.00012   0.00017   2.61710
    R9        2.65280  -0.00029  -0.00019  -0.00043  -0.00062   2.65218
   R10        2.66999  -0.00019  -0.00037  -0.00022  -0.00060   2.66939
   R11        2.03911  -0.00007  -0.00013  -0.00011  -0.00024   2.03886
   R12        2.57535   0.00017   0.00015   0.00015   0.00030   2.57566
   R13        1.91723  -0.00004  -0.00008  -0.00003  -0.00011   1.91712
   R14        2.55285  -0.00019  -0.00034  -0.00015  -0.00049   2.55236
   R15        2.03850  -0.00006  -0.00016  -0.00010  -0.00027   2.03824
   R16        3.87740   0.00008   0.00086   0.00021   0.00106   3.87846
   R17        2.93566  -0.00006  -0.00015  -0.00004  -0.00019   2.93547
   R18        2.07192  -0.00005  -0.00022  -0.00007  -0.00030   2.07162
   R19        2.06971  -0.00002   0.00000  -0.00006  -0.00004   2.06966
   R20        2.07264  -0.00003  -0.00012  -0.00004  -0.00017   2.07246
   R21        2.84314   0.00001  -0.00013   0.00004  -0.00009   2.84304
   R22        2.07117  -0.00006  -0.00020  -0.00011  -0.00031   2.07086
   R23        2.07515  -0.00006  -0.00015  -0.00010  -0.00026   2.07490
   R24        2.61707  -0.00002  -0.00003  -0.00006  -0.00009   2.61698
   R25        2.65093  -0.00024  -0.00028  -0.00031  -0.00058   2.65035
   R26        2.66856  -0.00001  -0.00014  -0.00003  -0.00018   2.66838
   R27        2.03708  -0.00011  -0.00028  -0.00017  -0.00046   2.03662
   R28        2.57688   0.00019   0.00018   0.00021   0.00040   2.57727
   R29        1.91771  -0.00007  -0.00014  -0.00008  -0.00022   1.91749
   R30        2.55459  -0.00036  -0.00043  -0.00041  -0.00085   2.55374
   R31        2.03878  -0.00009  -0.00022  -0.00013  -0.00035   2.03843
   R32        3.87944   0.00018   0.00198   0.00020   0.00217   3.88161
   R33        2.91641   0.00002   0.00016   0.00001   0.00018   2.91659
   R34        2.07299   0.00001  -0.00002   0.00004   0.00000   2.07299
   R35        2.07308   0.00000  -0.00003   0.00000  -0.00003   2.07305
   R36        2.06819  -0.00002  -0.00001  -0.00004  -0.00003   2.06816
   R37        2.84441   0.00000  -0.00001   0.00002   0.00000   2.84441
   R38        2.07804   0.00000  -0.00004  -0.00001  -0.00005   2.07799
   R39        2.07819  -0.00001   0.00000   0.00000  -0.00001   2.07818
   R40        2.61713   0.00005   0.00004   0.00014   0.00016   2.61729
   R41        2.65413  -0.00006   0.00002  -0.00012  -0.00008   2.65404
   R42        2.67267  -0.00008  -0.00030  -0.00003  -0.00035   2.67233
   R43        2.03784  -0.00001  -0.00006  -0.00002  -0.00008   2.03776
   R44        2.57727   0.00008   0.00021   0.00003   0.00025   2.57752
   R45        1.91788   0.00000  -0.00001   0.00001  -0.00001   1.91787
   R46        2.55109  -0.00004  -0.00009   0.00000  -0.00010   2.55099
   R47        2.03869  -0.00001  -0.00001  -0.00001  -0.00002   2.03867
   R48        3.87470   0.00006   0.00049   0.00018   0.00066   3.87536
   R49        1.84854  -0.00010  -0.00021  -0.00001  -0.00021   1.84833
   R50        1.84777   0.00004  -0.00024  -0.00005  -0.00029   1.84748
   R51        3.82100  -0.00037   0.00324  -0.00152   0.00172   3.82272
    A1        1.91602   0.00002   0.00006   0.00005   0.00011   1.91613
    A2        1.94141  -0.00002  -0.00009  -0.00001  -0.00011   1.94130
    A3        1.95374  -0.00001  -0.00006  -0.00006  -0.00011   1.95363
    A4        1.88534   0.00001   0.00013   0.00004   0.00017   1.88551
    A5        1.87598  -0.00001  -0.00002  -0.00005  -0.00006   1.87592
    A6        1.88888   0.00001  -0.00002   0.00003   0.00001   1.88889
    A7        1.96502  -0.00003  -0.00007  -0.00022  -0.00030   1.96471
    A8        1.91155   0.00002  -0.00002   0.00004   0.00002   1.91158
    A9        1.91371  -0.00001   0.00006  -0.00006   0.00000   1.91372
   A10        1.89331  -0.00002  -0.00010  -0.00011  -0.00020   1.89311
   A11        1.91969   0.00005   0.00003   0.00036   0.00039   1.92009
   A12        1.85732   0.00000   0.00011   0.00000   0.00011   1.85743
   A13        2.30835  -0.00021  -0.00025  -0.00048  -0.00073   2.30761
   A14        2.14829   0.00022   0.00020   0.00048   0.00068   2.14897
   A15        1.82519  -0.00001   0.00000  -0.00001  -0.00001   1.82518
   A16        1.91920   0.00005  -0.00003   0.00009   0.00005   1.91926
   A17        2.22792  -0.00005  -0.00023  -0.00012  -0.00034   2.22758
   A18        2.13592   0.00001   0.00022   0.00003   0.00026   2.13618
   A19        1.91185  -0.00003  -0.00008  -0.00005  -0.00013   1.91171
   A20        2.18240   0.00002  -0.00015   0.00010  -0.00005   2.18234
   A21        2.18891   0.00002   0.00025  -0.00005   0.00020   2.18911
   A22        1.91694   0.00002  -0.00002   0.00009   0.00006   1.91700
   A23        2.16695  -0.00004   0.00004  -0.00017  -0.00012   2.16683
   A24        2.19928   0.00001  -0.00002   0.00008   0.00007   2.19935
   A25        1.85155  -0.00002   0.00015  -0.00013   0.00003   1.85159
   A26        2.19684   0.00021   0.00118   0.00093   0.00213   2.19897
   A27        2.22514  -0.00019  -0.00137  -0.00090  -0.00225   2.22289
   A28        1.93965  -0.00001  -0.00004  -0.00006  -0.00011   1.93955
   A29        1.91649   0.00002   0.00004   0.00011   0.00014   1.91663
   A30        1.94826   0.00000   0.00013  -0.00003   0.00011   1.94837
   A31        1.88567   0.00000   0.00009   0.00012   0.00020   1.88587
   A32        1.88944   0.00000  -0.00002   0.00000  -0.00001   1.88944
   A33        1.88228  -0.00002  -0.00022  -0.00013  -0.00035   1.88194
   A34        1.96961   0.00000  -0.00007   0.00010   0.00000   1.96961
   A35        1.90725   0.00001  -0.00012   0.00001  -0.00010   1.90714
   A36        1.91306  -0.00002   0.00008  -0.00011  -0.00002   1.91305
   A37        1.89839  -0.00001  -0.00030  -0.00020  -0.00049   1.89790
   A38        1.91640   0.00002   0.00029   0.00016   0.00046   1.91686
   A39        1.85556   0.00001   0.00012   0.00004   0.00015   1.85571
   A40        2.29865  -0.00001  -0.00011  -0.00003  -0.00016   2.29849
   A41        2.15874   0.00006  -0.00005   0.00020   0.00015   2.15889
   A42        1.82483  -0.00005   0.00010  -0.00016  -0.00006   1.82477
   A43        1.92009   0.00005  -0.00011   0.00024   0.00011   1.92020
   A44        2.22795   0.00001   0.00038  -0.00015   0.00024   2.22819
   A45        2.13495  -0.00006  -0.00023  -0.00010  -0.00032   2.13463
   A46        1.91286  -0.00002  -0.00011   0.00000  -0.00011   1.91274
   A47        2.18221  -0.00001  -0.00006  -0.00004  -0.00009   2.18211
   A48        2.18810   0.00003   0.00017   0.00004   0.00021   2.18831
   A49        1.91544   0.00004   0.00001   0.00013   0.00013   1.91557
   A50        2.16354  -0.00005  -0.00025  -0.00013  -0.00037   2.16317
   A51        2.20416   0.00001   0.00025   0.00000   0.00025   2.20442
   A52        1.85156  -0.00003   0.00012  -0.00021  -0.00006   1.85149
   A53        2.15628   0.00008   0.00046   0.00028   0.00077   2.15704
   A54        2.27389  -0.00005  -0.00072  -0.00007  -0.00073   2.27317
   A55        1.94656  -0.00001  -0.00007  -0.00003  -0.00009   1.94647
   A56        1.94677  -0.00001  -0.00011  -0.00001  -0.00013   1.94664
   A57        1.91634   0.00000  -0.00001   0.00001  -0.00001   1.91634
   A58        1.89852   0.00000   0.00003  -0.00002   0.00003   1.89855
   A59        1.87559   0.00001   0.00002  -0.00001   0.00001   1.87559
   A60        1.87738   0.00001   0.00015   0.00007   0.00021   1.87760
   A61        1.97125  -0.00003  -0.00015   0.00003  -0.00016   1.97110
   A62        1.91007   0.00000   0.00000  -0.00009  -0.00008   1.90998
   A63        1.90908   0.00001  -0.00009   0.00004  -0.00004   1.90904
   A64        1.90708   0.00002   0.00016   0.00002   0.00019   1.90727
   A65        1.90689   0.00001   0.00008   0.00001   0.00009   1.90698
   A66        1.85590   0.00000   0.00002   0.00000   0.00001   1.85592
   A67        2.30551  -0.00006  -0.00023  -0.00005  -0.00031   2.30519
   A68        2.15279   0.00006   0.00020   0.00003   0.00026   2.15305
   A69        1.82489   0.00001   0.00003   0.00002   0.00005   1.82494
   A70        1.91883   0.00000  -0.00006  -0.00002  -0.00009   1.91874
   A71        2.23090   0.00001   0.00023   0.00004   0.00027   2.23116
   A72        2.13333  -0.00001  -0.00015   0.00001  -0.00014   2.13319
   A73        1.91213  -0.00002  -0.00004  -0.00002  -0.00007   1.91207
   A74        2.18385   0.00002   0.00003   0.00006   0.00009   2.18394
   A75        2.18720   0.00000   0.00001  -0.00004  -0.00002   2.18718
   A76        1.91664  -0.00001  -0.00016   0.00005  -0.00013   1.91651
   A77        2.16223  -0.00001   0.00009  -0.00005   0.00005   2.16228
   A78        2.20432   0.00002   0.00007   0.00000   0.00007   2.20439
   A79        1.85229   0.00002   0.00024  -0.00003   0.00023   1.85252
   A80        2.10744   0.00008   0.00103   0.00044   0.00145   2.10890
   A81        2.32275  -0.00011  -0.00133  -0.00044  -0.00170   2.32106
   A82        1.92380   0.00010   0.00141   0.00003   0.00145   1.92526
   A83        2.16902  -0.00019  -0.00326  -0.00326  -0.00651   2.16251
   A84        2.18430   0.00011   0.00166   0.00350   0.00516   2.18946
   A85        1.94534  -0.00007  -0.00232   0.00043  -0.00191   1.94342
   A86        1.91698   0.00001  -0.00170  -0.00018  -0.00186   1.91512
   A87        1.82643   0.00003   0.00299  -0.00372  -0.00072   1.82571
   A88        1.93765   0.00003   0.00232  -0.00126   0.00105   1.93871
   A89        1.86915   0.00006   0.00092   0.00444   0.00538   1.87453
   A90        1.96546  -0.00006  -0.00228   0.00028  -0.00197   1.96348
    D1        3.12487  -0.00001   0.00042  -0.00040   0.00001   3.12488
    D2        1.01687   0.00001   0.00061  -0.00015   0.00046   1.01733
    D3       -1.01509   0.00001   0.00045  -0.00014   0.00031  -1.01478
    D4        1.03915  -0.00002   0.00027  -0.00047  -0.00021   1.03894
    D5       -1.06885   0.00000   0.00046  -0.00022   0.00024  -1.06861
    D6       -3.10081   0.00000   0.00030  -0.00021   0.00009  -3.10072
    D7       -1.07645  -0.00002   0.00040  -0.00047  -0.00006  -1.07651
    D8        3.09873   0.00001   0.00059  -0.00021   0.00038   3.09912
    D9        1.06677   0.00001   0.00043  -0.00020   0.00024   1.06701
   D10       -1.84789   0.00002   0.00610  -0.00002   0.00609  -1.84180
   D11        1.22856   0.00002   0.00476  -0.00014   0.00462   1.23318
   D12        0.27053   0.00001   0.00596  -0.00018   0.00578   0.27631
   D13       -2.93620   0.00001   0.00461  -0.00030   0.00431  -2.93189
   D14        2.29543   0.00003   0.00605  -0.00004   0.00601   2.30144
   D15       -0.91130   0.00003   0.00471  -0.00017   0.00454  -0.90676
   D16        3.07735  -0.00002  -0.00041  -0.00133  -0.00175   3.07560
   D17       -0.08193  -0.00004  -0.00237  -0.00120  -0.00357  -0.08550
   D18       -0.00787  -0.00003   0.00075  -0.00124  -0.00050  -0.00837
   D19        3.11604  -0.00005  -0.00121  -0.00111  -0.00232   3.11372
   D20       -3.08855   0.00006   0.00119   0.00144   0.00264  -3.08592
   D21        0.06132   0.00002  -0.00027   0.00102   0.00075   0.06207
   D22        0.00324   0.00005   0.00015   0.00133   0.00148   0.00472
   D23       -3.13007   0.00001  -0.00131   0.00090  -0.00041  -3.13048
   D24        0.00966  -0.00001  -0.00137   0.00072  -0.00065   0.00901
   D25       -2.99179  -0.00001  -0.00141   0.00157   0.00017  -2.99162
   D26       -3.11535   0.00001   0.00048   0.00060   0.00107  -3.11428
   D27        0.16638   0.00002   0.00043   0.00145   0.00188   0.16827
   D28        0.00276  -0.00006  -0.00103  -0.00094  -0.00197   0.00079
   D29       -3.13433  -0.00005  -0.00175  -0.00110  -0.00286  -3.13718
   D30        3.13604  -0.00002   0.00043  -0.00051  -0.00007   3.13596
   D31       -0.00105  -0.00001  -0.00029  -0.00067  -0.00096  -0.00201
   D32       -0.00747   0.00004   0.00145   0.00014   0.00159  -0.00588
   D33        2.99098   0.00008   0.00177  -0.00053   0.00123   2.99220
   D34        3.12952   0.00003   0.00218   0.00031   0.00249   3.13201
   D35       -0.15523   0.00007   0.00251  -0.00036   0.00214  -0.15309
   D36        0.87736   0.00002  -0.00240   0.00099  -0.00141   0.87594
   D37        3.03232   0.00001  -0.00225  -0.00044  -0.00270   3.02961
   D38       -1.13703  -0.00004  -0.00406  -0.00236  -0.00642  -1.14345
   D39       -2.09426   0.00000  -0.00265   0.00191  -0.00072  -2.09499
   D40        0.06070  -0.00001  -0.00249   0.00048  -0.00201   0.05868
   D41        2.17454  -0.00006  -0.00430  -0.00144  -0.00573   2.16880
   D42       -1.05247   0.00002   0.00049   0.00121   0.00169  -1.05079
   D43        1.06200   0.00000  -0.00002   0.00103   0.00099   1.06299
   D44        3.08901   0.00001   0.00010   0.00101   0.00111   3.09012
   D45       -3.13779   0.00000   0.00037   0.00103   0.00141  -3.13639
   D46       -1.02332  -0.00001  -0.00014   0.00085   0.00071  -1.02261
   D47        1.00369  -0.00001  -0.00002   0.00084   0.00083   1.00452
   D48        1.05882   0.00001   0.00053   0.00114   0.00168   1.06050
   D49       -3.10989   0.00000   0.00002   0.00096   0.00098  -3.10890
   D50       -1.08288   0.00000   0.00014   0.00095   0.00110  -1.08178
   D51        1.45995   0.00003   0.00626   0.00685   0.01310   1.47305
   D52       -1.62672   0.00005   0.00808   0.00684   0.01492  -1.61180
   D53       -0.65955   0.00003   0.00666   0.00691   0.01358  -0.64597
   D54        2.53697   0.00005   0.00848   0.00690   0.01539   2.55236
   D55       -2.68340   0.00002   0.00653   0.00689   0.01342  -2.66998
   D56        0.51312   0.00004   0.00835   0.00689   0.01523   0.52835
   D57       -3.09442   0.00004   0.00038   0.00134   0.00173  -3.09269
   D58        0.02592   0.00005   0.00275   0.00097   0.00372   0.02964
   D59       -0.00004   0.00003  -0.00118   0.00135   0.00018   0.00014
   D60        3.12030   0.00004   0.00118   0.00098   0.00217   3.12246
   D61        3.09973  -0.00005  -0.00138  -0.00085  -0.00224   3.09750
   D62       -0.04909  -0.00002  -0.00079  -0.00075  -0.00154  -0.05063
   D63        0.00050  -0.00004   0.00003  -0.00085  -0.00083  -0.00033
   D64        3.13487  -0.00001   0.00062  -0.00076  -0.00013   3.13473
   D65       -0.00043  -0.00002   0.00191  -0.00136   0.00053   0.00011
   D66        3.08837  -0.00007   0.00153  -0.00137   0.00017   3.08854
   D67       -3.12210  -0.00002  -0.00032  -0.00102  -0.00134  -3.12344
   D68       -0.03331  -0.00008  -0.00069  -0.00102  -0.00170  -0.03501
   D69       -0.00080   0.00003   0.00119   0.00003   0.00122   0.00042
   D70       -3.13424   0.00001   0.00031  -0.00013   0.00018  -3.13406
   D71       -3.13513   0.00000   0.00059  -0.00007   0.00052  -3.13462
   D72        0.01460  -0.00002  -0.00029  -0.00023  -0.00052   0.01409
   D73        0.00074  -0.00001  -0.00186   0.00080  -0.00106  -0.00032
   D74       -3.08316   0.00005  -0.00154   0.00079  -0.00073  -3.08389
   D75        3.13395   0.00001  -0.00096   0.00097   0.00000   3.13395
   D76        0.05005   0.00007  -0.00063   0.00095   0.00034   0.05038
   D77       -0.25514   0.00000  -0.00017  -0.00747  -0.00763  -0.26278
   D78       -2.39831   0.00002   0.00198  -0.00664  -0.00463  -2.40294
   D79        1.73279   0.00003   0.00272  -0.00915  -0.00642   1.72636
   D80        2.81993  -0.00007  -0.00058  -0.00747  -0.00805   2.81188
   D81        0.67677  -0.00006   0.00158  -0.00665  -0.00505   0.67171
   D82       -1.47533  -0.00004   0.00232  -0.00915  -0.00684  -1.48217
   D83       -1.06554   0.00001  -0.00016  -0.00031  -0.00047  -1.06601
   D84        3.08897   0.00000  -0.00026  -0.00028  -0.00055   3.08842
   D85        1.06219   0.00000  -0.00023  -0.00026  -0.00050   1.06170
   D86        1.06121   0.00000  -0.00025  -0.00036  -0.00060   1.06061
   D87       -1.06747   0.00000  -0.00035  -0.00034  -0.00067  -1.06815
   D88       -3.09424  -0.00001  -0.00032  -0.00031  -0.00062  -3.09487
   D89        3.14061   0.00000  -0.00014  -0.00028  -0.00042   3.14019
   D90        1.01193   0.00000  -0.00023  -0.00026  -0.00049   1.01144
   D91       -1.01484   0.00000  -0.00020  -0.00023  -0.00044  -1.01528
   D92        0.06199  -0.00001   0.00393   0.00160   0.00552   0.06752
   D93       -3.08173  -0.00001   0.00349   0.00137   0.00485  -3.07688
   D94        2.19235  -0.00001   0.00394   0.00151   0.00545   2.19780
   D95       -0.95137  -0.00002   0.00349   0.00128   0.00477  -0.94660
   D96       -2.06697   0.00000   0.00409   0.00153   0.00562  -2.06135
   D97        1.07249  -0.00001   0.00364   0.00130   0.00495   1.07744
   D98        3.14103  -0.00001  -0.00070   0.00080   0.00010   3.14113
   D99        0.01653  -0.00002  -0.00198  -0.00061  -0.00259   0.01394
   D100       0.00128   0.00000  -0.00032   0.00099   0.00068   0.00195
   D101      -3.12322  -0.00002  -0.00160  -0.00041  -0.00201  -3.12523
   D102      -3.14111   0.00000   0.00065  -0.00083  -0.00018  -3.14129
   D103      -0.00025   0.00000   0.00021  -0.00030  -0.00009  -0.00034
   D104      -0.00115   0.00000   0.00031  -0.00101  -0.00069  -0.00185
   D105       3.13971   0.00000  -0.00013  -0.00048  -0.00061   3.13910
   D106      -0.00095   0.00001   0.00021  -0.00063  -0.00042  -0.00137
   D107       3.10538   0.00004   0.00059  -0.00138  -0.00079   3.10459
   D108       3.12468   0.00002   0.00141   0.00068   0.00209   3.12677
   D109      -0.05217   0.00005   0.00180  -0.00007   0.00173  -0.05045
   D110       0.00061   0.00001  -0.00020   0.00066   0.00046   0.00107
   D111       3.14126   0.00001  -0.00055   0.00079   0.00023   3.14149
   D112      -3.14025   0.00001   0.00025   0.00013   0.00037  -3.13988
   D113       0.00040   0.00001  -0.00011   0.00025   0.00014   0.00054
   D114       0.00020  -0.00001   0.00000  -0.00003  -0.00003   0.00017
   D115      -3.09990  -0.00005  -0.00052   0.00083   0.00030  -3.09960
   D116      -3.14042  -0.00001   0.00036  -0.00016   0.00021  -3.14021
   D117       0.04267  -0.00005  -0.00016   0.00070   0.00054   0.04321
   D118      -1.14291  -0.00001  -0.00561  -0.00475  -0.01034  -1.15325
   D119       1.01654  -0.00008  -0.00813  -0.00519  -0.01335   1.00319
   D120       3.11228  -0.00002  -0.00687  -0.00019  -0.00706   3.10522
   D121       1.95230   0.00003  -0.00504  -0.00572  -0.01074   1.94155
   D122      -2.17144  -0.00003  -0.00757  -0.00616  -0.01376  -2.18519
   D123      -0.07570   0.00003  -0.00631  -0.00116  -0.00747  -0.08316
   D124      -0.56454  -0.00005   0.00183   0.01846   0.02031  -0.54423
   D125      -2.63142  -0.00001   0.00264   0.01773   0.02035  -2.61107
   D126       1.51694  -0.00005   0.00049   0.01607   0.01657   1.53350
   D127       2.44720   0.00006   0.00025   0.02128   0.02154   2.46874
   D128       0.38032   0.00010   0.00106   0.02055   0.02159   0.40191
   D129      -1.75451   0.00006  -0.00109   0.01889   0.01781  -1.73670
         Item               Value     Threshold  Converged?
 Maximum Force            0.000369     0.000450     YES
 RMS     Force            0.000066     0.000300     YES
 Maximum Displacement     0.067425     0.001800     NO 
 RMS     Displacement     0.011245     0.001200     NO 
 Predicted change in Energy=-8.480024D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.246372   -3.109992    1.599024
      3          6           0       -1.986356   -2.607594    0.952895
      4          6           0       -1.752316   -1.610639    0.020547
      5          7           0       -0.709547   -3.083304    1.289344
      6          6           0        0.233530   -2.391447    0.589595
      7          7           0       -0.363850   -1.472395   -0.199541
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.411731    4.180470    1.191184
     10          6           0       -1.405847    3.431429    0.360174
     11          6           0       -1.264938    2.082837    0.078678
     12          7           0       -0.311841    4.039646   -0.272468
     13          6           0        0.440356    3.089857   -0.898680
     14          7           0       -0.111416    1.871122   -0.707729
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.708472   -0.034581    1.003276
     17          6           0        4.579583   -0.129726    0.012233
     18          6           0        3.215941    0.078725    0.135858
     19          7           0        4.762475   -0.480183   -1.335444
     20          6           0        3.557628   -0.479829   -1.974775
     21          7           0        2.579746   -0.141971   -1.107655
     22          1           0       -4.323024   -3.024131    3.495732
     23          1           0       -3.393022   -1.554565    3.150528
     24          1           0       -2.567230   -3.028363    3.702245
     25          1           0       -4.102029   -2.745956    1.020241
     26          1           0       -3.282399   -4.206790    1.550149
     27          1           0       -2.482770   -1.013224   -0.502519
     28          1           0       -0.521689   -3.831543    1.948167
     29          1           0        1.294779   -2.568509    0.665457
     30          1           0       -1.990239    3.194135    3.112612
     31          1           0       -2.811168    4.759508    3.257842
     32          1           0       -1.082781    4.703262    2.874170
     33          1           0       -3.393085    3.709263    1.065493
     34          1           0       -2.512558    5.207910    0.817312
     35          1           0       -1.898962    1.273078    0.400879
     36          1           0       -0.116262    5.035299   -0.268114
     37          1           0        1.341462    3.303390   -1.451840
     38          1           0        4.706924    1.244438    2.482740
     39          1           0        4.556396   -0.501522    2.815218
     40          1           0        6.085396    0.335557    3.111590
     41          1           0        6.270381   -0.979798    1.005357
     42          1           0        6.413450    0.743646    0.676528
     43          1           0        2.669658    0.377952    1.016113
     44          1           0        5.655049   -0.699187   -1.765980
     45          1           0        3.430987   -0.716805   -3.019597
     46          8           0       -0.091053   -0.286551   -3.185786
     47          1           0       -0.306892   -1.165459   -3.556729
     48          1           0       -0.321878    0.417121   -3.824028
     49         12           0        0.542810    0.012573   -1.288193
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553490   0.000000
     3  C    2.542157   1.502506   0.000000
     4  C    3.615844   2.640426   1.384907   0.000000
     5  N    3.245732   2.555796   1.403474   2.205891   0.000000
     6  C    4.397200   3.693910   2.259779   2.208408   1.362978
     7  N    4.607938   3.771670   2.291138   1.412583   2.220656
     8  C    6.996065   7.497652   7.036859   6.413394   7.546419
     9  C    7.150347   7.349408   6.805552   5.944928   7.461198
    10  C    6.946210   6.907421   6.095745   5.065356   6.617396
    11  C    5.988021   5.762205   4.825437   3.725947   5.335090
    12  N    8.085605   7.951810   6.963571   5.838369   7.303003
    13  C    7.959187   7.633388   6.463607   5.267585   6.649635
    14  N    6.741682   6.321436   5.131469   3.917346   5.375165
    15  C    9.117429   9.164062   7.909520   7.623001   6.918114
    16  C    9.685195   9.486954   8.113773   7.688503   7.111084
    17  C    8.896632   8.523231   7.080695   6.502778   6.191086
    18  C    7.722774   7.353248   5.911663   5.248888   5.170920
    19  N    9.514617   8.925729   7.437009   6.749752   6.603695
    20  C    8.854344   8.123066   6.620755   5.784077   5.970037
    21  N    7.703978   7.076645   5.583409   4.711326   5.021603
    22  H    1.095014   2.182672   3.478439   4.547902   4.234249
    23  H    1.096148   2.201824   2.813746   3.534380   3.605840
    24  H    1.097451   2.211659   2.841370   4.028514   3.045668
    25  H    2.179534   1.095291   2.121262   2.794546   3.419818
    26  H    2.183472   1.098477   2.143331   3.379473   2.819540
    27  H    4.036116   3.065291   2.215102   1.078919   3.261951
    28  H    3.296383   2.840147   2.152642   3.187880   1.014495
    29  H    5.263957   4.667634   3.293934   3.258560   2.161383
    30  H    6.006376   6.603850   6.190674   5.718682   6.661134
    31  H    7.431998   8.054198   7.763200   7.223573   8.354728
    32  H    7.705856   8.206953   7.612908   6.961092   7.954973
    33  H    6.667688   6.841668   6.472577   5.664397   7.306877
    34  H    8.220592   8.386719   7.834371   6.906910   8.498111
    35  H    4.973660   4.739448   3.920711   2.912384   4.602406
    36  H    8.994256   8.923540   7.962533   6.850437   8.287906
    37  H    8.846045   8.455026   7.197003   5.990581   7.246419
    38  H    8.998347   9.110265   7.872647   7.479013   7.035034
    39  H    8.229765   8.316636   7.121193   6.988575   6.060037
    40  H    9.928597  10.061886   8.858627   8.647078   7.821793
    41  H   10.014057   9.770300   8.415830   8.107496   7.295532
    42  H   10.642132  10.440962   9.047869   8.523656   8.109142
    43  H    7.074530   6.892384   5.531361   4.949698   4.844996
    44  H   10.437904   9.816849   8.332189   7.674079   7.451651
    45  H    9.345125   8.464403   6.978781   6.075199   6.427388
    46  O    7.458552   6.389230   5.109608   3.846242   5.313299
    47  H    7.460514   6.245281   5.023650   3.883856   5.227302
    48  H    8.147511   7.099484   5.893928   4.575884   6.208851
    49  Mg   6.445593   5.695993   4.276030   3.100842   4.218596
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350650   0.000000
     8  C    7.294676   6.596472   0.000000
     9  C    7.109811   6.171128   1.553381   0.000000
    10  C    6.053600   5.044455   2.547840   1.504475   0.000000
    11  C    4.746121   3.678185   3.464575   2.636829   1.384845
    12  N    6.511494   5.512769   3.446061   2.563522   1.402503
    13  C    5.683524   4.685049   4.515378   3.700185   2.260498
    14  N    4.468953   3.391325   4.563235   3.772321   2.291402
    15  C    5.955864   6.423853   8.270343   8.666601   7.630921
    16  C    5.975026   6.355090   9.000954   9.150938   7.939795
    17  C    4.933245   5.126903   8.363407   8.297360   6.973397
    18  C    3.899026   3.915785   7.163908   7.043346   5.714182
    19  N    5.279209   5.343591   9.199434   8.920469   7.498268
    20  C    4.613015   4.417537   8.674159   8.208223   6.736914
    21  N    3.666815   3.355511   7.404567   6.991638   5.550555
    22  H    5.441333   5.633648   7.624164   7.801940   7.746993
    23  H    4.517813   4.517256   5.935465   6.139429   6.049386
    24  H    4.235387   4.743401   7.324418   7.635240   7.365267
    25  H    4.371294   4.133257   7.444153   7.131740   6.772383
    26  H    4.071841   4.365348   8.583090   8.439968   7.954865
    27  H    3.235816   2.189169   6.141453   5.463344   4.653916
    28  H    2.118950   3.194236   8.217799   8.266658   7.486936
    29  H    1.078589   2.168118   7.825019   7.717728   6.586792
    30  H    6.519930   5.949117   1.096255   2.200545   2.823780
    31  H    8.217414   7.535216   1.095219   2.183096   3.483561
    32  H    7.568809   6.935655   1.096700   2.207229   2.835861
    33  H    7.113191   6.134016   2.176584   1.095851   2.126918
    34  H    8.083507   7.090657   2.182522   1.097989   2.142351
    35  H    4.244041   3.202295   3.731928   3.056214   2.214339
    36  H    7.484289   6.512763   3.636088   2.851221   2.151784
    37  H    6.150296   5.223453   5.434840   4.673468   3.293554
    38  H    6.067529   6.347327   7.378048   7.807922   6.830387
    39  H    5.216549   5.851511   8.111075   8.550634   7.552727
    40  H    6.931186   7.471616   9.016025   9.522209   8.559990
    41  H    6.213629   6.760729   9.947624  10.101583   8.876917
    42  H    6.930208   7.184019   9.362966   9.484748   8.274398
    43  H    3.712979   3.755499   6.304642   6.349040   5.134561
    44  H    6.148605   6.267274  10.165767   9.880729   8.452146
    45  H    5.104354   4.787945   9.326178   8.709267   7.212882
    46  O    4.334679   3.224640   7.660127   6.670659   5.303385
    47  H    4.357420   3.371671   8.429639   7.453320   6.138502
    48  H    5.260856   4.087657   7.740714   6.609284   5.269590
    49  Mg   3.066114   2.052395   6.341828   5.678732   4.266492
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204722   0.000000
    13  C    2.208471   1.363833   0.000000
    14  N    1.412045   2.220837   1.351380   0.000000
    15  C    7.137697   7.221218   6.474788   6.395900   0.000000
    16  C    7.346209   7.380449   6.413470   6.358486   1.543395
    17  C    6.249662   6.433564   5.322469   5.150458   2.541315
    18  C    4.908973   5.319857   4.223868   3.872420   3.061276
    19  N    6.700636   6.878041   5.622869   5.447704   3.874595
    20  C    5.834472   6.188400   4.859838   4.538090   4.776246
    21  N    4.597690   5.152158   3.881414   3.384500   4.442680
    22  H    6.863620   8.954657   8.909630   7.705208  10.160409
    23  H    5.214950   7.246087   7.256827   6.114771   8.841569
    24  H    6.399263   8.416762   8.224762   7.034476   8.561008
    25  H    5.679161   7.879151   7.640173   6.342577   9.908586
    26  H    6.767185   8.952646   8.549663   7.217629   9.659927
    27  H    3.377351   5.504303   5.053403   3.739637   8.350910
    28  H    6.247184   8.181129   7.545585   6.304165   7.083882
    29  H    5.341487   6.865031   5.932425   4.855240   5.167557
    30  H    3.311464   3.871779   4.691388   4.458177   7.812581
    31  H    4.434239   4.384965   5.535053   5.599748   9.238639
    32  H    3.835959   3.306972   4.376919   4.668465   7.718183
    33  H    2.854483   3.375404   4.351655   4.158416   9.377590
    34  H    3.445028   2.719488   4.018765   4.384676   9.316772
    35  H    1.077734   3.259793   3.234494   2.186776   7.476671
    36  H    3.186966   1.014689   2.119477   3.194573   7.646773
    37  H    3.259686   2.160186   1.078691   2.171623   6.272914
    38  H    6.491961   6.371213   5.748319   5.812764   1.096980
    39  H    6.932207   7.338648   6.605515   6.311028   1.097010
    40  H    8.141188   8.129991   7.452175   7.439465   1.094423
    41  H    8.186544   8.375757   7.360479   7.196509   2.172696
    42  H    7.817192   7.549420   6.607862   6.764706   2.172074
    43  H    4.389358   4.894669   3.998831   3.596604   2.926146
    44  H    7.683010   7.764721   6.504005   6.401445   4.335174
    45  H    6.284029   6.646752   5.285153   4.958903   5.828796
    46  O    4.201040   5.220360   4.112588   3.285839   7.758654
    47  H    4.968447   6.154634   5.072605   4.168433   8.283375
    48  H    4.346848   5.073102   4.035118   3.445248   8.365775
    49  Mg   3.069574   4.240218   3.103530   2.054059   5.989579
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505195   0.000000
    18  C    2.641584   1.385010   0.000000
    19  N    2.561852   1.404458   2.206552   0.000000
    20  C    3.700429   2.261673   2.209865   1.363965   0.000000
    21  N    3.775777   2.292083   1.414134   2.220491   1.349926
    22  H   10.760142   9.988432   8.817736  10.599917   9.924948
    23  H    9.474082   8.685707   7.445419   9.369652   8.702605
    24  H    9.205129   8.549575   7.471157   9.251817   8.731407
    25  H   10.178300   9.123110   7.893900   9.447879   8.530873
    26  H    9.926840   8.988793   7.911655   9.323854   8.549930
    27  H    8.385799   7.135992   5.837396   7.312419   6.240069
    28  H    7.356945   6.593502   5.704782   7.066549   6.577559
    29  H    5.100549   4.142982   3.313485   4.515487   4.056340
    30  H    8.610694   7.988927   6.758044   8.881720   8.376057
    31  H   10.032479   9.437255   8.245154  10.291390   9.766908
    32  H    8.489318   7.975639   6.882130   8.874456   8.479982
    33  H    9.841676   8.911264   7.597648   9.477822   8.666264
    34  H    9.752109   8.912742   7.719367   9.482345   8.774581
    35  H    7.742474   6.640064   5.259178   7.103765   6.204094
    36  H    7.826088   6.986203   5.986184   7.440552   6.843011
    37  H    6.020002   4.941176   4.053754   5.102186   4.415608
    38  H    2.197226   2.829832   3.014925   4.189981   4.915631
    39  H    2.197372   2.827631   3.051635   4.155830   4.893061
    40  H    2.173490   3.477064   4.141825   4.710803   5.738082
    41  H    1.099627   2.137222   3.347552   2.828913   4.060812
    42  H    1.099726   2.137086   3.310364   2.876023   4.084364
    43  H    3.066715   2.216602   1.078338   3.262836   3.235690
    44  H    2.848392   2.154751   3.189260   1.014895   2.119172
    45  H    4.672888   3.294834   3.261289   2.159912   1.078818
    46  O    7.158647   5.662752   4.701378   5.197883   3.849256
    47  H    7.632636   6.139045   5.252956   5.576934   4.231687
    48  H    7.737702   6.248220   5.320843   5.731391   4.390310
    49  Mg   5.651293   4.243453   3.029509   4.248601   3.130971
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.783294   0.000000
    23  H    7.470040   1.773047   0.000000
    24  H    7.612999   1.767903   1.777190   0.000000
    25  H    7.480294   2.500856   2.541698   3.102984   0.000000
    26  H    7.612583   2.503373   3.099637   2.555714   1.756882
    27  H    5.172460   4.839039   3.803467   4.663471   2.818361
    28  H    5.707003   4.182944   3.856794   2.811783   3.854658
    29  H    3.268509   6.306962   5.401772   4.934436   5.411368
    30  H    7.058683   6.652481   4.951705   6.276947   6.642466
    31  H    8.493763   7.932675   6.341733   7.804353   7.937579
    32  H    7.262597   8.402269   6.676376   7.916270   8.248865
    33  H    7.431640   7.218688   5.661737   7.282178   6.494190
    34  H    7.632711   8.844107   7.207648   8.727086   8.113667
    35  H    4.933240   5.824105   4.217624   5.463332   4.624905
    36  H    5.897238   9.839604   8.114837   9.316311   8.837089
    37  H    3.677271   9.828652   8.197369   9.051716   8.505138
    38  H    4.397494  10.039262   8.595899   8.523927   9.780583
    39  H    4.407420   9.255850   8.025869   7.610374   9.122925
    40  H    5.506327  10.943961   9.665117   9.302299  10.846801
    41  H    4.334462  11.072557   9.915316   9.464312  10.521713
    42  H    4.320291  11.722455  10.371564  10.199786  11.084709
    43  H    2.188331   8.162125   6.711665   6.800242   7.457518
    44  H    3.193958  11.517505  10.333020  10.145561  10.351467
    45  H    2.170385  10.387394   9.237932   9.300810   8.785447
    46  O    3.387137   8.369385   7.256703   7.816262   6.310885
    47  H    3.921501   8.325934   7.393436   7.827658   6.152210
    48  H    4.013812   9.023872   7.871715   8.576581   6.910972
    49  Mg   2.050752   7.468859   6.135873   6.619978   5.874767
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879655   0.000000
    28  H    2.814382   4.218368   0.000000
    29  H    4.941377   4.248878   2.557373   0.000000
    30  H    7.673634   5.568987   7.271363   7.070217   0.000000
    31  H    9.139626   6.897288   8.986830   8.790853   1.773530
    32  H    9.272561   6.785294   8.603210   7.963031   1.777020
    33  H    7.931649   5.058578   8.117129   7.845159   2.534567
    34  H    9.474507   6.359665   9.324919   8.659767   3.097824
    35  H    5.767467   2.526684   5.508914   5.002777   3.324498
    36  H    9.937138   6.499226   9.148615   7.789768   4.281469
    37  H    9.316375   5.844580   8.120262   6.242141   5.652114
    38  H    9.716732   8.105585   7.306828   5.429900   7.003573
    39  H    8.762198   7.798659   6.134147   4.419508   7.523613
    40  H   10.527421   9.396513   7.897585   6.112869   8.566641
    41  H   10.097816   8.882144   7.426544   5.234133   9.492106
    42  H   10.921517   9.144369   8.405092   6.096826   9.086329
    43  H    7.532068   5.548796   5.364072   3.270304   5.834452
    44  H   10.157656   8.241302   7.858666   5.330872   9.869601
    45  H    8.839238   6.433978   7.071345   4.644547   9.071335
    46  O    6.926907   3.667191   6.253790   4.686143   7.442573
    47  H    6.647070   3.753108   6.120295   4.728716   8.143698
    48  H    7.682904   4.212809   7.170028   5.628769   7.655860
    49  Mg   6.363288   3.289936   5.136576   3.323280   5.992141
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771353   0.000000
    33  H    2.499607   3.097879   0.000000
    34  H    2.499284   2.555308   1.755808   0.000000
    35  H    4.598864   4.306912   2.934129   4.004101   0.000000
    36  H    4.446453   3.304293   3.778153   2.636319   4.216620
    37  H    6.445597   5.152763   5.377511   4.861041   4.249127
    38  H    8.335358   6.755543   8.584526   8.402599   6.926232
    39  H    9.063959   7.674215   9.164415   9.303728   7.116873
    40  H    9.936879   8.397379  10.266937  10.145360   8.483918
    41  H   10.976696   9.479379  10.741205  10.745376   8.495823
    42  H   10.386718   8.757949  10.252527   9.981137   8.333815
    43  H    7.366331   6.020090   6.917870   7.086845   4.695961
    44  H   11.256685   9.803866  10.455639  10.405623   8.102357
    45  H   10.409647   9.191720   9.101977   9.227667   6.638346
    46  O    8.624504   7.912321   6.703978   7.216480   4.308728
    47  H    9.370966   8.740729   7.392728   8.038471   4.913634
    48  H    8.672125   7.988481   6.646647   7.020880   4.590173
    49  Mg   7.378956   6.478455   5.890384   6.384352   3.225537
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554541   0.000000
    38  H    6.723165   5.571942   0.000000
    39  H    7.873821   6.559035   1.783697   0.000000
    40  H    8.483544   7.220653   1.766834   1.768157   0.000000
    41  H    8.865231   6.976945   3.094234   2.538127   2.490100
    42  H    7.870691   6.066902   2.534843   3.094041   2.490719
    43  H    5.576869   4.051306   2.655606   2.751370   4.007503
    44  H    8.272603   5.892906   4.767414   4.715239   5.004656
    45  H    7.296598   4.794366   5.979148   5.946256   6.763491
    46  O    6.069229   4.236312   7.582657   7.593223   8.842651
    47  H    7.021448   5.207517   8.211037   8.043264   9.358465
    48  H    5.832184   4.089562   8.108552   8.289816   9.442595
    49  Mg   5.167468   3.390295   5.751284   5.762911   7.083972
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760357   0.000000
    43  H    3.848221   3.776907   0.000000
    44  H    2.852663   2.936458   4.220524   0.000000
    45  H    4.932705   4.968838   4.250303   2.553100   0.000000
    46  O    7.649452   7.634614   5.071395   5.933279   3.552112
    47  H    8.006723   8.168730   5.670348   6.242510   3.802833
    48  H    8.290490   8.107174   5.690148   6.419140   4.002111
    49  Mg   6.249019   6.233700   3.157026   5.183615   3.445478
                   46         47         48         49
    46  O    0.000000
    47  H    0.978092   0.000000
    48  H    0.977644   1.605065   0.000000
    49  Mg   2.022898   2.693698   2.709576   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.331667   -3.101710   -1.757793
      2          6           0        3.861774   -3.453471   -0.319462
      3          6           0        2.504729   -2.891740   -0.002580
      4          6           0        2.098948   -1.827160    0.784808
      5          7           0        1.320295   -3.376714   -0.578475
      6          6           0        0.265699   -2.625592   -0.152619
      7          7           0        0.700153   -1.658169    0.683802
      8          6           0        3.126706    3.778226   -2.157127
      9          6           0        3.152359    3.856008   -0.605907
     10          6           0        1.969448    3.180355    0.032575
     11          6           0        1.734532    1.857408    0.367866
     12          7           0        0.780096    3.844830    0.365633
     13          6           0       -0.115894    2.951322    0.874443
     14          7           0        0.431669    1.715994    0.893624
     15          6           0       -4.129591   -0.041637   -3.231079
     16          6           0       -4.921350   -0.245541   -1.922030
     17          6           0       -4.039623   -0.280684   -0.702631
     18          6           0       -2.676927   -0.096636   -0.536983
     19          7           0       -4.522241   -0.530238    0.592477
     20          6           0       -3.486921   -0.496535    1.479820
     21          7           0       -2.334360   -0.233272    0.828211
     22          1           0        5.329269   -3.517441   -1.933904
     23          1           0        4.385698   -2.016627   -1.903448
     24          1           0        3.661741   -3.517550   -2.521125
     25          1           0        4.579417   -3.057667    0.407166
     26          1           0        3.857043   -4.544142   -0.188821
     27          1           0        2.712869   -1.201295    1.413664
     28          1           0        1.261318   -4.168773   -1.209635
     29          1           0       -0.757555   -2.796130   -0.447954
     30          1           0        3.135448    2.737262   -2.500773
     31          1           0        4.009606    4.278903   -2.568608
     32          1           0        2.238281    4.269524   -2.571950
     33          1           0        4.069534    3.384524   -0.235256
     34          1           0        3.196226    4.906748   -0.290309
     35          1           0        2.401924    1.019513    0.249421
     36          1           0        0.616767    4.839603    0.250115
     37          1           0       -1.110198    3.214301    1.199675
     38          1           0       -3.586673    0.911567   -3.228759
     39          1           0       -3.413541   -0.855478   -3.399506
     40          1           0       -4.817809   -0.025552   -4.081878
     41          1           0       -5.494127   -1.182232   -1.983002
     42          1           0       -5.659784    0.562011   -1.812621
     43          1           0       -1.943502    0.131846   -1.293749
     44          1           0       -5.492896   -0.707632    0.829904
     45          1           0       -3.598330   -0.658300    2.540607
     46          8           0       -0.187846   -0.255491    3.448264
     47          1           0       -0.081867   -1.107408    3.916953
     48          1           0       -0.083641    0.490159    4.071912
     49         12           0       -0.382924   -0.088209    1.441755
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2030032      0.1558903      0.1181273
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.4133410035 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12308 LenP2D=   47573.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.57D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001864    0.000080    0.001184 Ang=  -0.25 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400862774     A.U. after    9 cycles
            NFock=  9  Conv=0.74D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12308 LenP2D=   47573.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000023079    0.000061691   -0.000068967
      3        6           0.000155105   -0.000207741    0.000071360
      4        6           0.000000306    0.000008863   -0.000003010
      5        7          -0.000152089    0.000101347    0.000057220
      6        6           0.000160142   -0.000088794   -0.000176617
      7        7          -0.000231574    0.000196795    0.000062892
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000006777   -0.000034504    0.000029173
     10        6           0.000004941    0.000021600   -0.000023458
     11        6          -0.000084611   -0.000000961   -0.000003244
     12        7           0.000064870    0.000024867    0.000153049
     13        6           0.000062912   -0.000051712    0.000023569
     14        7          -0.000065169   -0.000014556   -0.000123835
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000003736    0.000013144    0.000013189
     17        6           0.000042883    0.000049383   -0.000056642
     18        6           0.000003594   -0.000035356   -0.000002877
     19        7          -0.000022141   -0.000006892    0.000038605
     20        6           0.000016900    0.000128080   -0.000057909
     21        7          -0.000053830   -0.000114381    0.000073606
     22        1          -0.000008069    0.000002254   -0.000000874
     23        1          -0.000005679    0.000042791    0.000005635
     24        1           0.000028761   -0.000015444    0.000015461
     25        1          -0.000027992   -0.000000181   -0.000033061
     26        1          -0.000010030   -0.000033046    0.000022413
     27        1          -0.000026243   -0.000002106   -0.000017794
     28        1           0.000031431   -0.000026297   -0.000008229
     29        1           0.000029767   -0.000010355    0.000034157
     30        1           0.000009323   -0.000036739    0.000017603
     31        1           0.000007456    0.000000122   -0.000005824
     32        1           0.000042258    0.000020597    0.000016367
     33        1          -0.000017764   -0.000040893    0.000012446
     34        1          -0.000027676    0.000021466   -0.000039651
     35        1          -0.000053167   -0.000020291   -0.000012942
     36        1           0.000021755    0.000023891   -0.000011375
     37        1           0.000003147    0.000032915   -0.000081540
     38        1          -0.000009503    0.000007888    0.000002019
     39        1          -0.000003548   -0.000000120    0.000002640
     40        1          -0.000007818   -0.000002495   -0.000004712
     41        1          -0.000009934   -0.000010991    0.000008136
     42        1           0.000004702   -0.000008187   -0.000007989
     43        1           0.000001404   -0.000012919    0.000013168
     44        1           0.000001071   -0.000002625   -0.000005369
     45        1           0.000012608   -0.000044887    0.000009891
     46        8           0.000013196   -0.000024304    0.000725050
     47        1           0.000044198   -0.000001345   -0.000079792
     48        1           0.000069022    0.000047527   -0.000152644
     49       12           0.000017105   -0.000005560   -0.000420360
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000725050 RMS     0.000089448

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000504947 RMS     0.000044356
 Search for a local minimum.
 Step number  24 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20   21   22   23
                                                     24
 DE= -1.22D-05 DEPred=-8.48D-06 R= 1.44D+00
 TightC=F SS=  1.41D+00  RLast= 7.23D-02 DXNew= 3.4847D+00 2.1700D-01
 Trust test= 1.44D+00 RLast= 7.23D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00065   0.00138   0.00227   0.00230   0.00231
     Eigenvalues ---    0.00240   0.00444   0.00676   0.00813   0.01021
     Eigenvalues ---    0.01387   0.01452   0.01487   0.01617   0.01807
     Eigenvalues ---    0.01831   0.01858   0.01876   0.01889   0.01935
     Eigenvalues ---    0.02017   0.02079   0.02201   0.02279   0.02286
     Eigenvalues ---    0.02503   0.02605   0.03271   0.03496   0.03642
     Eigenvalues ---    0.03988   0.04036   0.04281   0.05121   0.05299
     Eigenvalues ---    0.05307   0.05351   0.05357   0.05367   0.05533
     Eigenvalues ---    0.05552   0.05569   0.05585   0.05774   0.06811
     Eigenvalues ---    0.08183   0.09428   0.09444   0.09461   0.09561
     Eigenvalues ---    0.10831   0.12126   0.12338   0.12850   0.12904
     Eigenvalues ---    0.12915   0.13035   0.15762   0.15986   0.15993
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16006   0.16007   0.16017   0.16036   0.16078
     Eigenvalues ---    0.16476   0.17075   0.18256   0.19638   0.22091
     Eigenvalues ---    0.22346   0.22760   0.22780   0.23100   0.23415
     Eigenvalues ---    0.23606   0.23858   0.24208   0.24631   0.24912
     Eigenvalues ---    0.26119   0.27415   0.27857   0.28025   0.31820
     Eigenvalues ---    0.31934   0.32209   0.33710   0.33718   0.33770
     Eigenvalues ---    0.33806   0.33877   0.33982   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34113   0.34136   0.34224   0.34239
     Eigenvalues ---    0.34320   0.34847   0.35752   0.36142   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37441   0.39319   0.39431
     Eigenvalues ---    0.40376   0.42757   0.42994   0.43118   0.45292
     Eigenvalues ---    0.45421   0.45513   0.45543   0.45578   0.46571
     Eigenvalues ---    0.49386   0.49496   0.49848   0.51950   0.53358
     Eigenvalues ---    0.54370   0.54843   0.570701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-1.60475101D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52432   -0.35261   -0.33491    0.08177    0.08144
 Iteration  1 RMS(Cart)=  0.00988767 RMS(Int)=  0.00003188
 Iteration  2 RMS(Cart)=  0.00004585 RMS(Int)=  0.00000489
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000489
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00001  -0.00001   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00003   0.00001   0.00000   0.00000  -3.86644
    Y8        7.95292  -0.00004   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87687  -0.00002   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93567   0.00005  -0.00020   0.00018  -0.00002   2.93565
    R2        2.06928   0.00001  -0.00001   0.00001   0.00001   2.06929
    R3        2.07142   0.00004  -0.00021   0.00011  -0.00011   2.07131
    R4        2.07388   0.00004  -0.00019   0.00010  -0.00009   2.07379
    R5        2.83933   0.00000   0.00000  -0.00001  -0.00002   2.83931
    R6        2.06980   0.00004  -0.00018   0.00011  -0.00007   2.06973
    R7        2.07582   0.00003  -0.00022   0.00010  -0.00012   2.07570
    R8        2.61710   0.00006   0.00015   0.00006   0.00022   2.61731
    R9        2.65218  -0.00008  -0.00052  -0.00003  -0.00054   2.65164
   R10        2.66939  -0.00002  -0.00049   0.00004  -0.00046   2.66894
   R11        2.03886   0.00003  -0.00016   0.00009  -0.00007   2.03879
   R12        2.57566   0.00007   0.00029   0.00006   0.00035   2.57600
   R13        1.91712   0.00002  -0.00008   0.00004  -0.00003   1.91709
   R14        2.55236   0.00007  -0.00034   0.00019  -0.00016   2.55220
   R15        2.03824   0.00003  -0.00016   0.00009  -0.00008   2.03816
   R16        3.87846   0.00000   0.00062   0.00010   0.00072   3.87918
   R17        2.93547   0.00001  -0.00017   0.00008  -0.00009   2.93537
   R18        2.07162   0.00004  -0.00018   0.00010  -0.00008   2.07154
   R19        2.06966  -0.00001  -0.00002  -0.00002  -0.00005   2.06962
   R20        2.07246   0.00005  -0.00012   0.00015   0.00004   2.07250
   R21        2.84304   0.00000  -0.00001  -0.00010  -0.00011   2.84293
   R22        2.07086   0.00003  -0.00018   0.00007  -0.00011   2.07075
   R23        2.07490   0.00004  -0.00016   0.00012  -0.00004   2.07486
   R24        2.61698   0.00001  -0.00003   0.00000  -0.00004   2.61694
   R25        2.65035   0.00005  -0.00043   0.00021  -0.00022   2.65012
   R26        2.66838   0.00006  -0.00010   0.00011   0.00001   2.66839
   R27        2.03662   0.00004  -0.00029   0.00013  -0.00016   2.03647
   R28        2.57727   0.00006   0.00034  -0.00001   0.00033   2.57761
   R29        1.91749   0.00003  -0.00014   0.00006  -0.00008   1.91740
   R30        2.55374   0.00003  -0.00060   0.00015  -0.00044   2.55330
   R31        2.03843   0.00005  -0.00022   0.00013  -0.00009   2.03834
   R32        3.88161  -0.00002   0.00184  -0.00058   0.00126   3.88287
   R33        2.91659  -0.00001   0.00013  -0.00005   0.00008   2.91667
   R34        2.07299   0.00001  -0.00001   0.00003   0.00003   2.07302
   R35        2.07305   0.00000  -0.00001   0.00000  -0.00001   2.07304
   R36        2.06816  -0.00001  -0.00002  -0.00002  -0.00004   2.06812
   R37        2.84441   0.00000  -0.00001   0.00000  -0.00001   2.84439
   R38        2.07799   0.00000  -0.00002   0.00000  -0.00001   2.07798
   R39        2.07818   0.00000  -0.00002   0.00001  -0.00001   2.07817
   R40        2.61729   0.00001   0.00010   0.00001   0.00012   2.61741
   R41        2.65404  -0.00004  -0.00009  -0.00003  -0.00012   2.65392
   R42        2.67233   0.00001  -0.00023   0.00007  -0.00017   2.67216
   R43        2.03776   0.00001  -0.00005   0.00002  -0.00003   2.03773
   R44        2.57752  -0.00001   0.00019  -0.00005   0.00014   2.57766
   R45        1.91787   0.00000  -0.00001   0.00001   0.00000   1.91787
   R46        2.55099   0.00003  -0.00008   0.00005  -0.00003   2.55096
   R47        2.03867   0.00000  -0.00001   0.00000  -0.00001   2.03866
   R48        3.87536   0.00000   0.00041   0.00002   0.00043   3.87579
   R49        1.84833   0.00002  -0.00018   0.00009  -0.00009   1.84823
   R50        1.84748   0.00012  -0.00013   0.00012  -0.00001   1.84747
   R51        3.82272  -0.00050  -0.00014  -0.00170  -0.00184   3.82088
    A1        1.91613   0.00000   0.00009  -0.00005   0.00004   1.91616
    A2        1.94130   0.00001  -0.00007   0.00004  -0.00002   1.94128
    A3        1.95363  -0.00001  -0.00008  -0.00002  -0.00010   1.95352
    A4        1.88551   0.00000   0.00012  -0.00004   0.00008   1.88560
    A5        1.87592   0.00001  -0.00006   0.00003  -0.00004   1.87588
    A6        1.88889   0.00000   0.00000   0.00004   0.00005   1.88894
    A7        1.96471  -0.00006  -0.00020  -0.00026  -0.00047   1.96424
    A8        1.91158   0.00002   0.00002   0.00002   0.00004   1.91162
    A9        1.91372   0.00001   0.00000   0.00002   0.00003   1.91374
   A10        1.89311   0.00001  -0.00025   0.00002  -0.00022   1.89288
   A11        1.92009   0.00004   0.00036   0.00019   0.00055   1.92064
   A12        1.85743  -0.00001   0.00007   0.00003   0.00010   1.85753
   A13        2.30761  -0.00015  -0.00083  -0.00033  -0.00117   2.30645
   A14        2.14897   0.00012   0.00075   0.00021   0.00096   2.14993
   A15        1.82518   0.00003   0.00003   0.00006   0.00009   1.82526
   A16        1.91926  -0.00001  -0.00001  -0.00005  -0.00006   1.91919
   A17        2.22758  -0.00001  -0.00026  -0.00001  -0.00026   2.22732
   A18        2.13618   0.00002   0.00024   0.00006   0.00031   2.13649
   A19        1.91171   0.00001  -0.00009   0.00004  -0.00004   1.91167
   A20        2.18234   0.00002   0.00003   0.00011   0.00014   2.18248
   A21        2.18911  -0.00003   0.00006  -0.00016  -0.00009   2.18902
   A22        1.91700  -0.00003  -0.00003  -0.00009  -0.00012   1.91688
   A23        2.16683  -0.00001  -0.00014  -0.00005  -0.00019   2.16664
   A24        2.19935   0.00004   0.00017   0.00014   0.00031   2.19966
   A25        1.85159   0.00001   0.00009   0.00004   0.00014   1.85173
   A26        2.19897   0.00018   0.00121   0.00086   0.00208   2.20105
   A27        2.22289  -0.00018  -0.00107  -0.00115  -0.00222   2.22067
   A28        1.93955   0.00000  -0.00002   0.00001   0.00000   1.93955
   A29        1.91663   0.00000   0.00010  -0.00006   0.00004   1.91667
   A30        1.94837   0.00001   0.00002   0.00013   0.00015   1.94852
   A31        1.88587   0.00000   0.00009   0.00006   0.00016   1.88603
   A32        1.88944  -0.00001   0.00000  -0.00007  -0.00007   1.88936
   A33        1.88194  -0.00001  -0.00020  -0.00008  -0.00028   1.88166
   A34        1.96961   0.00000  -0.00008   0.00011   0.00004   1.96965
   A35        1.90714   0.00001  -0.00005   0.00012   0.00006   1.90720
   A36        1.91305   0.00000  -0.00003   0.00006   0.00003   1.91308
   A37        1.89790  -0.00001  -0.00019  -0.00030  -0.00049   1.89741
   A38        1.91686   0.00000   0.00025  -0.00001   0.00024   1.91710
   A39        1.85571   0.00000   0.00010   0.00000   0.00010   1.85581
   A40        2.29849  -0.00006  -0.00015  -0.00023  -0.00038   2.29811
   A41        2.15889   0.00003   0.00008   0.00010   0.00018   2.15907
   A42        1.82477   0.00003  -0.00001   0.00013   0.00013   1.82490
   A43        1.92020  -0.00002   0.00003  -0.00013  -0.00011   1.92009
   A44        2.22819   0.00000   0.00026  -0.00007   0.00019   2.22838
   A45        2.13463   0.00002  -0.00024   0.00021  -0.00004   2.13459
   A46        1.91274  -0.00001  -0.00008  -0.00008  -0.00016   1.91259
   A47        2.18211   0.00002  -0.00007   0.00020   0.00012   2.18224
   A48        2.18831  -0.00001   0.00015  -0.00012   0.00003   2.18834
   A49        1.91557  -0.00002   0.00005  -0.00001   0.00004   1.91561
   A50        2.16317  -0.00001  -0.00033  -0.00001  -0.00033   2.16284
   A51        2.20442   0.00002   0.00028   0.00002   0.00030   2.20472
   A52        1.85149   0.00002   0.00001   0.00009   0.00010   1.85159
   A53        2.15704   0.00001   0.00046  -0.00008   0.00039   2.15744
   A54        2.27317  -0.00003  -0.00070  -0.00001  -0.00068   2.27248
   A55        1.94647   0.00000  -0.00006   0.00002  -0.00004   1.94643
   A56        1.94664   0.00000  -0.00011   0.00003  -0.00008   1.94656
   A57        1.91634   0.00000  -0.00001   0.00001   0.00001   1.91634
   A58        1.89855   0.00000   0.00003  -0.00005  -0.00003   1.89852
   A59        1.87559   0.00000   0.00008  -0.00004   0.00004   1.87563
   A60        1.87760   0.00000   0.00008   0.00003   0.00011   1.87771
   A61        1.97110   0.00000  -0.00014   0.00003  -0.00011   1.97098
   A62        1.90998   0.00000  -0.00008   0.00001  -0.00008   1.90991
   A63        1.90904   0.00000   0.00001   0.00002   0.00003   1.90907
   A64        1.90727   0.00000   0.00012  -0.00008   0.00004   1.90731
   A65        1.90698   0.00000   0.00008   0.00002   0.00009   1.90708
   A66        1.85592   0.00000   0.00003   0.00001   0.00003   1.85595
   A67        2.30519  -0.00002  -0.00027   0.00004  -0.00022   2.30497
   A68        2.15305   0.00001   0.00023  -0.00004   0.00019   2.15324
   A69        1.82494   0.00000   0.00003   0.00000   0.00003   1.82498
   A70        1.91874   0.00000  -0.00005   0.00000  -0.00006   1.91868
   A71        2.23116  -0.00001   0.00012   0.00000   0.00012   2.23128
   A72        2.13319   0.00001  -0.00004   0.00000  -0.00004   2.13315
   A73        1.91207   0.00001  -0.00004   0.00003   0.00000   1.91206
   A74        2.18394   0.00000   0.00007   0.00001   0.00007   2.18401
   A75        2.18718  -0.00001  -0.00003  -0.00004  -0.00007   2.18711
   A76        1.91651   0.00000  -0.00010   0.00001  -0.00009   1.91642
   A77        2.16228  -0.00002   0.00001  -0.00008  -0.00006   2.16222
   A78        2.20439   0.00002   0.00008   0.00007   0.00015   2.20454
   A79        1.85252  -0.00002   0.00016  -0.00004   0.00012   1.85264
   A80        2.10890   0.00006   0.00078   0.00006   0.00086   2.10975
   A81        2.32106  -0.00004  -0.00089  -0.00005  -0.00093   2.32012
   A82        1.92526  -0.00007   0.00103  -0.00039   0.00065   1.92591
   A83        2.16251   0.00004  -0.00278  -0.00143  -0.00420   2.15831
   A84        2.18946   0.00004   0.00201   0.00212   0.00414   2.19360
   A85        1.94342  -0.00001  -0.00054  -0.00034  -0.00089   1.94254
   A86        1.91512   0.00003  -0.00062   0.00012  -0.00050   1.91462
   A87        1.82571  -0.00003   0.00007  -0.00224  -0.00215   1.82356
   A88        1.93871  -0.00001   0.00058  -0.00052   0.00008   1.93878
   A89        1.87453   0.00005   0.00108   0.00319   0.00427   1.87879
   A90        1.96348  -0.00003  -0.00062  -0.00026  -0.00087   1.96261
    D1        3.12488  -0.00001  -0.00018  -0.00022  -0.00039   3.12449
    D2        1.01733   0.00000   0.00025  -0.00008   0.00017   1.01750
    D3       -1.01478   0.00000   0.00015  -0.00014   0.00001  -1.01477
    D4        1.03894   0.00000  -0.00034  -0.00016  -0.00050   1.03844
    D5       -1.06861   0.00001   0.00008  -0.00003   0.00006  -1.06855
    D6       -3.10072   0.00000  -0.00002  -0.00009  -0.00010  -3.10082
    D7       -1.07651  -0.00001  -0.00024  -0.00022  -0.00048  -1.07699
    D8        3.09912   0.00000   0.00018  -0.00009   0.00008   3.09920
    D9        1.06701   0.00000   0.00008  -0.00015  -0.00008   1.06693
   D10       -1.84180   0.00003   0.00413   0.00147   0.00559  -1.83621
   D11        1.23318   0.00000   0.00292  -0.00014   0.00278   1.23596
   D12        0.27631   0.00002   0.00386   0.00134   0.00519   0.28151
   D13       -2.93189   0.00000   0.00265  -0.00027   0.00238  -2.92952
   D14        2.30144   0.00003   0.00400   0.00149   0.00549   2.30693
   D15       -0.90676   0.00001   0.00279  -0.00012   0.00267  -0.90409
   D16        3.07560  -0.00002  -0.00129  -0.00077  -0.00206   3.07353
   D17       -0.08550  -0.00001  -0.00270  -0.00050  -0.00320  -0.08870
   D18       -0.00837  -0.00001  -0.00027   0.00061   0.00034  -0.00803
   D19        3.11372   0.00001  -0.00168   0.00088  -0.00080   3.11292
   D20       -3.08592   0.00000   0.00138   0.00043   0.00182  -3.08409
   D21        0.06207   0.00003   0.00060   0.00122   0.00182   0.06389
   D22        0.00472  -0.00002   0.00042  -0.00081  -0.00039   0.00433
   D23       -3.13048   0.00001  -0.00037  -0.00002  -0.00039  -3.13087
   D24        0.00901   0.00003   0.00002  -0.00019  -0.00017   0.00885
   D25       -2.99162   0.00003  -0.00173   0.00175   0.00001  -2.99161
   D26       -3.11428   0.00002   0.00135  -0.00045   0.00091  -3.11338
   D27        0.16827   0.00001  -0.00040   0.00150   0.00109   0.16935
   D28        0.00079   0.00004  -0.00043   0.00073   0.00030   0.00109
   D29       -3.13718   0.00001  -0.00181   0.00018  -0.00163  -3.13881
   D30        3.13596   0.00002   0.00036  -0.00006   0.00030   3.13626
   D31       -0.00201  -0.00002  -0.00102  -0.00061  -0.00163  -0.00364
   D32       -0.00588  -0.00005   0.00025  -0.00033  -0.00008  -0.00596
   D33        2.99220   0.00000   0.00230  -0.00209   0.00020   2.99240
   D34        3.13201  -0.00001   0.00166   0.00023   0.00189   3.13390
   D35       -0.15309   0.00003   0.00371  -0.00153   0.00217  -0.15092
   D36        0.87594   0.00002  -0.00134  -0.00104  -0.00239   0.87355
   D37        3.02961   0.00001  -0.00140  -0.00185  -0.00325   3.02636
   D38       -1.14345  -0.00003  -0.00239  -0.00338  -0.00578  -1.14923
   D39       -2.09499  -0.00002  -0.00363   0.00116  -0.00247  -2.09746
   D40        0.05868  -0.00002  -0.00369   0.00035  -0.00333   0.05535
   D41        2.16880  -0.00006  -0.00468  -0.00117  -0.00586   2.16295
   D42       -1.05079   0.00000   0.00109  -0.00008   0.00101  -1.04977
   D43        1.06299   0.00000   0.00076  -0.00030   0.00047   1.06346
   D44        3.09012   0.00000   0.00084  -0.00020   0.00065   3.09077
   D45       -3.13639   0.00000   0.00092  -0.00013   0.00079  -3.13559
   D46       -1.02261  -0.00001   0.00060  -0.00034   0.00025  -1.02236
   D47        1.00452   0.00000   0.00067  -0.00024   0.00043   1.00494
   D48        1.06050   0.00000   0.00109  -0.00007   0.00102   1.06153
   D49       -3.10890   0.00000   0.00077  -0.00029   0.00048  -3.10842
   D50       -1.08178   0.00000   0.00084  -0.00018   0.00066  -1.08112
   D51        1.47305   0.00004   0.00405   0.00952   0.01357   1.48662
   D52       -1.61180   0.00004   0.00602   0.00935   0.01537  -1.59643
   D53       -0.64597   0.00003   0.00430   0.00950   0.01380  -0.63217
   D54        2.55236   0.00004   0.00627   0.00933   0.01560   2.56796
   D55       -2.66998   0.00004   0.00414   0.00967   0.01382  -2.65617
   D56        0.52835   0.00004   0.00611   0.00950   0.01561   0.54397
   D57       -3.09269   0.00001   0.00077  -0.00040   0.00037  -3.09232
   D58        0.02964   0.00000   0.00312  -0.00019   0.00292   0.03256
   D59        0.00014   0.00001  -0.00092  -0.00025  -0.00117  -0.00103
   D60        3.12246   0.00000   0.00143  -0.00005   0.00138   3.12384
   D61        3.09750   0.00001  -0.00134   0.00048  -0.00086   3.09664
   D62       -0.05063  -0.00001  -0.00121  -0.00015  -0.00136  -0.05198
   D63       -0.00033   0.00002   0.00018   0.00035   0.00054   0.00021
   D64        3.13473   0.00000   0.00031  -0.00027   0.00004   3.13477
   D65        0.00011  -0.00003   0.00131   0.00006   0.00138   0.00148
   D66        3.08854  -0.00006  -0.00204   0.00003  -0.00200   3.08653
   D67       -3.12344  -0.00002  -0.00089  -0.00013  -0.00102  -3.12446
   D68       -0.03501  -0.00005  -0.00424  -0.00016  -0.00440  -0.03941
   D69        0.00042  -0.00004   0.00064  -0.00033   0.00031   0.00073
   D70       -3.13406  -0.00003  -0.00025  -0.00079  -0.00105  -3.13511
   D71       -3.13462  -0.00002   0.00052   0.00029   0.00081  -3.13381
   D72        0.01409   0.00000  -0.00038  -0.00017  -0.00055   0.01354
   D73       -0.00032   0.00004  -0.00118   0.00017  -0.00101  -0.00133
   D74       -3.08389   0.00007   0.00243   0.00020   0.00263  -3.08126
   D75        3.13395   0.00003  -0.00026   0.00064   0.00038   3.13434
   D76        0.05038   0.00006   0.00335   0.00068   0.00402   0.05441
   D77       -0.26278   0.00001  -0.00266  -0.00470  -0.00737  -0.27015
   D78       -2.40294  -0.00001  -0.00190  -0.00424  -0.00615  -2.40909
   D79        1.72636   0.00000  -0.00225  -0.00573  -0.00798   1.71839
   D80        2.81188  -0.00003  -0.00684  -0.00474  -0.01159   2.80029
   D81        0.67171  -0.00005  -0.00608  -0.00428  -0.01037   0.66134
   D82       -1.48217  -0.00003  -0.00643  -0.00577  -0.01219  -1.49436
   D83       -1.06601   0.00000  -0.00004  -0.00015  -0.00019  -1.06621
   D84        3.08842   0.00000  -0.00004  -0.00007  -0.00012   3.08830
   D85        1.06170   0.00000  -0.00003  -0.00010  -0.00013   1.06157
   D86        1.06061   0.00000  -0.00012  -0.00019  -0.00031   1.06029
   D87       -1.06815   0.00000  -0.00012  -0.00011  -0.00024  -1.06838
   D88       -3.09487   0.00000  -0.00011  -0.00013  -0.00025  -3.09512
   D89        3.14019   0.00000  -0.00010  -0.00013  -0.00022   3.13997
   D90        1.01144   0.00000  -0.00010  -0.00005  -0.00014   1.01130
   D91       -1.01528   0.00000  -0.00009  -0.00007  -0.00015  -1.01544
   D92        0.06752  -0.00002   0.00066   0.00016   0.00083   0.06835
   D93       -3.07688   0.00000   0.00015   0.00113   0.00129  -3.07559
   D94        2.19780  -0.00002   0.00055   0.00013   0.00068   2.19848
   D95       -0.94660  -0.00001   0.00004   0.00110   0.00114  -0.94545
   D96       -2.06135  -0.00002   0.00069   0.00010   0.00080  -2.06055
   D97        1.07744  -0.00001   0.00018   0.00107   0.00126   1.07870
   D98        3.14113  -0.00001   0.00007  -0.00022  -0.00015   3.14098
   D99        0.01394   0.00000  -0.00157   0.00031  -0.00126   0.01268
   D100       0.00195  -0.00002   0.00051  -0.00106  -0.00055   0.00141
   D101      -3.12523  -0.00001  -0.00113  -0.00053  -0.00166  -3.12689
   D102      -3.14129   0.00001  -0.00019   0.00056   0.00036  -3.14092
   D103      -0.00034   0.00000   0.00002  -0.00028  -0.00026  -0.00060
   D104      -0.00185   0.00002  -0.00059   0.00131   0.00072  -0.00113
   D105       3.13910   0.00001  -0.00038   0.00047   0.00009   3.13920
   D106      -0.00137   0.00001  -0.00026   0.00044   0.00018  -0.00119
   D107       3.10459   0.00003   0.00155  -0.00028   0.00127   3.10587
   D108       3.12677   0.00000   0.00127  -0.00005   0.00122   3.12799
   D109      -0.05045   0.00002   0.00308  -0.00077   0.00231  -0.04814
   D110       0.00107  -0.00001   0.00045  -0.00109  -0.00064   0.00043
   D111       3.14149   0.00000   0.00046  -0.00038   0.00008   3.14157
   D112      -3.13988   0.00000   0.00024  -0.00025  -0.00001  -3.13989
   D113       0.00054   0.00001   0.00024   0.00047   0.00071   0.00125
   D114       0.00017   0.00000  -0.00012   0.00040   0.00028   0.00045
   D115      -3.09960  -0.00003  -0.00231   0.00124  -0.00106  -3.10066
   D116      -3.14021  -0.00001  -0.00012  -0.00034  -0.00046  -3.14068
   D117       0.04321  -0.00004  -0.00232   0.00051  -0.00180   0.04140
   D118      -1.15325  -0.00002  -0.00247  -0.00411  -0.00658  -1.15982
   D119       1.00319  -0.00002  -0.00319  -0.00482  -0.00800   0.99519
   D120       3.10522   0.00002  -0.00182  -0.00126  -0.00307   3.10215
   D121       1.94155   0.00001  -0.00004  -0.00506  -0.00510   1.93645
   D122      -2.18519   0.00001  -0.00076  -0.00576  -0.00653  -2.19172
   D123      -0.08316   0.00005   0.00061  -0.00221  -0.00160  -0.08476
   D124      -0.54423  -0.00004   0.00420   0.00812   0.01232  -0.53192
   D125      -2.61107  -0.00004   0.00427   0.00814   0.01242  -2.59864
   D126       1.53350  -0.00004   0.00319   0.00675   0.00993   1.54343
   D127       2.46874   0.00006   0.00747   0.01140   0.01887   2.48762
   D128       0.40191   0.00006   0.00755   0.01142   0.01898   0.42089
   D129      -1.73670   0.00006   0.00646   0.01003   0.01648  -1.72022
         Item               Value     Threshold  Converged?
 Maximum Force            0.000505     0.000450     NO 
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.045500     0.001800     NO 
 RMS     Displacement     0.009895     0.001200     NO 
 Predicted change in Energy=-5.063614D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.249652   -3.113317    1.599779
      3          6           0       -1.989666   -2.614167    0.951099
      4          6           0       -1.756102   -1.615112    0.020710
      5          7           0       -0.713173   -3.092692    1.283537
      6          6           0        0.229582   -2.400780    0.583050
      7          7           0       -0.368153   -1.478845   -0.202304
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.411112    4.174762    1.191201
     10          6           0       -1.403083    3.425737    0.362887
     11          6           0       -1.267205    2.078074    0.074647
     12          7           0       -0.300528    4.031671   -0.256710
     13          6           0        0.451446    3.081337   -0.882746
     14          7           0       -0.108994    1.864903   -0.704447
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.708194   -0.041490    1.004671
     17          6           0        4.579152   -0.139541    0.014095
     18          6           0        3.215867    0.072091    0.136947
     19          7           0        4.761084   -0.497557   -1.331656
     20          6           0        3.556140   -0.497542   -1.970964
     21          7           0        2.579149   -0.153417   -1.105333
     22          1           0       -4.323165   -3.021252    3.497997
     23          1           0       -3.390464   -1.554454    3.148274
     24          1           0       -2.567107   -3.028922    3.701662
     25          1           0       -4.105296   -2.748536    1.021516
     26          1           0       -3.288092   -4.210067    1.553193
     27          1           0       -2.486979   -1.015854   -0.499574
     28          1           0       -0.524966   -3.842670    1.940253
     29          1           0        1.290719   -2.578949    0.657294
     30          1           0       -1.986766    3.195586    3.115574
     31          1           0       -2.813156    4.758578    3.255973
     32          1           0       -1.084607    4.707188    2.873199
     33          1           0       -3.390899    3.700165    1.066547
     34          1           0       -2.514826    5.200715    0.814113
     35          1           0       -1.908891    1.270050    0.385561
     36          1           0       -0.099507    5.026133   -0.244782
     37          1           0        1.357755    3.293538   -1.427763
     38          1           0        4.708305    1.245398    2.478447
     39          1           0        4.555148   -0.498882    2.818401
     40          1           0        6.085374    0.337231    3.111441
     41          1           0        6.268829   -0.987435    1.011023
     42          1           0        6.414226    0.734353    0.674557
     43          1           0        2.670088    0.375689    1.015997
     44          1           0        5.653113   -0.720594   -1.761250
     45          1           0        3.428903   -0.739797   -3.014497
     46          8           0       -0.087866   -0.296424   -3.185811
     47          1           0       -0.311764   -1.176522   -3.548943
     48          1           0       -0.304202    0.403480   -3.833199
     49         12           0        0.542595    0.005853   -1.288624
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553477   0.000000
     3  C    2.541744   1.502498   0.000000
     4  C    3.612718   2.639842   1.385023   0.000000
     5  N    3.247220   2.556200   1.403187   2.205827   0.000000
     6  C    4.397124   3.694118   2.259658   2.208266   1.363162
     7  N    4.605442   3.771212   2.290982   1.412341   2.220645
     8  C    6.996065   7.501312   7.043645   6.417213   7.555936
     9  C    7.144975   7.347529   6.806235   5.943209   7.463739
    10  C    6.940957   6.906443   6.096763   5.064768   6.619176
    11  C    5.985476   5.762523   4.827758   3.725796   5.339025
    12  N    8.076804   7.949512   6.962698   5.837964   7.300629
    13  C    7.950441   7.631173   6.462258   5.267460   6.645882
    14  N    6.736849   6.321065   5.132235   3.917822   5.375394
    15  C    9.117429   9.168255   7.915276   7.627525   6.926755
    16  C    9.682773   9.488587   8.116562   7.691566   7.114882
    17  C    8.892832   8.523375   7.081746   6.504829   6.192035
    18  C    7.719956   7.354566   5.914085   5.251728   5.173768
    19  N    9.507724   8.922297   7.433951   6.749188   6.598594
    20  C    8.846681   8.118576   6.616231   5.782356   5.962684
    21  N    7.698538   7.074854   5.581960   4.711574   5.018508
    22  H    1.095022   2.182691   3.478164   4.545170   4.235680
    23  H    1.096089   2.201754   2.812971   3.529373   3.607119
    24  H    1.097404   2.211539   2.840960   4.025667   3.047699
    25  H    2.179527   1.095253   2.121062   2.793738   3.419590
    26  H    2.183430   1.098412   2.143671   3.380723   2.819832
    27  H    4.031501   3.064034   2.215035   1.078882   3.261767
    28  H    3.300267   2.841090   2.152438   3.187845   1.014478
    29  H    5.263946   4.667847   3.293704   3.258426   2.161410
    30  H    6.008614   6.610203   6.199854   5.724876   6.672394
    31  H    7.430873   8.056069   7.768394   7.225526   8.363185
    32  H    7.709081   8.213971   7.623374   6.968434   7.968883
    33  H    6.658693   6.835775   6.468970   5.658490   7.304806
    34  H    8.214356   8.383339   7.833706   6.903670   8.499818
    35  H    4.976580   4.741927   3.926003   2.912151   4.611899
    36  H    8.983883   8.920564   7.960969   6.849886   8.284181
    37  H    8.835844   8.452337   7.194803   5.990745   7.240429
    38  H    9.000288   9.115894   7.879838   7.484086   7.045513
    39  H    8.229149   8.320769   7.127119   6.993205   6.069502
    40  H    9.929079  10.066485   8.864767   8.651764   7.831082
    41  H   10.010121   9.770747   8.417398   8.110131   7.297584
    42  H   10.640333  10.442755   9.050661   8.526533   8.112764
    43  H    7.073963   6.896179   5.536855   4.954296   4.852597
    44  H   10.430056   9.812281   8.327936   7.672810   7.444942
    45  H    9.335551   8.457436   6.971378   6.071485   6.416073
    46  O    7.456861   6.390121   5.109090   3.847561   5.308972
    47  H    7.449390   6.236321   5.013239   3.875680   5.213991
    48  H    8.156819   7.110610   5.902244   4.586430   6.210592
    49  Mg   6.442983   5.696774   4.277057   3.102562   4.218287
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350567   0.000000
     8  C    7.303785   6.602146   0.000000
     9  C    7.112023   6.170803   1.553333   0.000000
    10  C    6.054946   5.044348   2.547788   1.504415   0.000000
    11  C    4.749629   3.679221   3.470040   2.636535   1.384826
    12  N    6.508659   5.511199   3.438605   2.563491   1.402385
    13  C    5.679030   4.682948   4.510942   3.700146   2.260419
    14  N    4.468594   3.391159   4.565002   3.772092   2.291304
    15  C    5.965393   6.430493   8.270343   8.663485   7.625431
    16  C    5.979900   6.359620   9.003711   9.150667   7.937494
    17  C    4.935147   5.129951   8.367564   8.298349   6.972805
    18  C    3.902819   3.919910   7.167290   7.043171   5.712503
    19  N    5.274738   5.342980   9.205612   8.923887   7.500711
    20  C    4.605571   4.414882   8.680734   8.212053   6.740391
    21  N    3.663570   3.355415   7.409732   6.993562   5.551954
    22  H    5.441453   5.631463   7.621712   7.794863   7.740767
    23  H    4.516788   4.512921   5.934607   6.132959   6.042381
    24  H    4.235773   4.741212   7.324882   7.630191   7.359687
    25  H    4.370852   4.132322   7.447178   7.129594   6.771809
    26  H    4.072926   4.366622   8.586717   8.438335   7.954596
    27  H    3.235706   2.189098   6.142455   5.459576   4.652569
    28  H    2.119054   3.194184   8.228806   8.270299   7.489254
    29  H    1.078550   2.168178   7.834457   7.720183   6.587830
    30  H    6.530328   5.956385   1.096212   2.200469   2.823285
    31  H    8.225520   7.539440   1.095193   2.183063   3.483492
    32  H    7.582551   6.945431   1.096722   2.207308   2.836407
    33  H    7.110779   6.129365   2.176546   1.095793   2.126466
    34  H    8.085041   7.089275   2.182488   1.097967   2.142457
    35  H    4.252888   3.205601   3.743386   3.055918   2.214350
    36  H    7.480150   6.510661   3.623951   2.851385   2.151706
    37  H    6.143403   5.220742   5.428322   4.673316   3.293346
    38  H    6.078331   6.354396   7.379054   7.805400   6.824847
    39  H    5.227287   5.858658   8.108571   8.545145   7.545376
    40  H    6.941165   7.478439   9.015281   9.518627   8.553971
    41  H    6.217171   6.764849   9.949348  10.100601   8.874368
    42  H    6.934498   7.188031   9.367536   9.486302   8.273512
    43  H    3.721867   3.762242   6.306370   6.346830   5.130309
    44  H    6.142756   6.265852  10.172579   9.884999   8.455408
    45  H    5.092825   4.782495   9.333995   8.714732   7.218482
    46  O    4.328209   3.221489   7.666757   6.674369   5.308252
    47  H    4.343412   3.360740   8.429920   7.450669   6.137930
    48  H    5.258521   4.090309   7.759079   6.626178   5.286655
    49  Mg   3.064804   2.052774   6.346459   5.679236   4.267172
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204722   0.000000
    13  C    2.208370   1.364010   0.000000
    14  N    1.412049   2.220819   1.351146   0.000000
    15  C    7.139889   7.202486   6.454690   6.390720   0.000000
    16  C    7.349401   7.367935   6.399046   6.355714   1.543436
    17  C    6.253109   6.425234   5.311905   5.149059   2.541250
    18  C    4.911800   5.310204   4.211574   3.869989   3.060949
    19  N    6.704612   6.876724   5.619873   5.449061   3.874521
    20  C    5.838063   6.190826   4.861246   4.540751   4.776097
    21  N    4.600689   5.150501   3.878182   3.385327   4.442286
    22  H    6.860128   8.945567   8.901091   7.700279  10.159843
    23  H    5.210631   7.235082   7.245685   6.107660   8.838870
    24  H    6.397374   8.405835   8.213630   7.028914   8.561025
    25  H    5.678687   7.879170   7.640519   6.342964   9.912267
    26  H    6.768368   8.951399   8.548831   7.218647   9.666186
    27  H    3.374903   5.506093   5.056494   3.741062   8.354167
    28  H    6.251929   8.178158   7.540860   6.304273   7.093551
    29  H    5.345121   6.860596   5.925786   4.854004   5.179202
    30  H    3.318710   3.861960   4.684495   4.459743   7.810172
    31  H    4.438007   4.379570   5.531706   5.600962   9.239752
    32  H    3.844148   3.296578   4.371495   4.672253   7.721871
    33  H    2.850460   3.378061   4.352736   4.156381   9.372102
    34  H    3.443001   2.723314   4.021178   4.384255   9.315409
    35  H    1.077651   3.259739   3.234278   2.186687   7.489912
    36  H    3.186943   1.014646   2.119618   3.194488   7.621132
    37  H    3.259601   2.160118   1.078642   2.171528   6.243157
    38  H    6.494484   6.350812   5.726180   5.806976   1.096995
    39  H    6.933158   7.318457   6.584590   6.304931   1.097004
    40  H    8.143284   8.110061   7.431339   7.434042   1.094402
    41  H    8.189381   8.363913   7.347327   7.194116   2.172669
    42  H    7.821116   7.538401   6.594563   6.762558   2.172130
    43  H    4.391643   4.879606   3.980971   3.591794   2.925751
    44  H    7.687253   7.764889   6.502598   6.403398   4.335287
    45  H    6.287816   6.654394   5.292511   4.963618   5.828643
    46  O    4.202340   5.230417   4.123618   3.290736   7.757215
    47  H    4.963433   6.161509   5.081383   4.169237   8.282940
    48  H    4.359231   5.094611   4.055501   3.458750   8.360723
    49  Mg   3.070502   4.240626   3.103489   2.054725   5.990319
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505188   0.000000
    18  C    2.641503   1.385074   0.000000
    19  N    2.561921   1.404392   2.206579   0.000000
    20  C    3.700503   2.261676   2.209877   1.364040   0.000000
    21  N    3.775655   2.292013   1.414045   2.220471   1.349907
    22  H   10.757501   9.984643   8.814899  10.593308   9.917767
    23  H    9.469407   8.679853   7.440252   9.361332   8.693616
    24  H    9.202125   8.544922   7.467681   9.243618   8.722426
    25  H   10.180027   9.123672   7.895430   9.445475   8.527573
    26  H    9.930311   8.990637   7.914804   9.321712   8.546697
    27  H    8.388861   7.138767   5.840482   7.314055   6.241227
    28  H    7.360473   6.593579   5.707110   7.059567   6.568327
    29  H    5.106217   4.144661   3.317374   4.509051   4.046248
    30  H    8.610864   7.990840   6.759869   8.885417   8.380684
    31  H   10.036056   9.441799   8.248672  10.297689   9.773208
    32  H    8.496086   7.983948   6.889504   8.884946   8.490680
    33  H    9.838562   8.909136   7.594499   9.477714   8.666520
    34  H    9.753722   8.915318   7.720245   9.487544   8.779716
    35  H    7.753930   6.649785   5.268782   7.110684   6.208394
    36  H    7.808414   6.974314   5.973269   7.437592   6.845031
    37  H    5.997122   4.923656   4.034677   5.095516   4.415909
    38  H    2.197243   2.829800   3.014406   4.190174   4.915545
    39  H    2.197348   2.827338   3.051209   4.155163   4.892447
    40  H    2.173517   3.477006   4.141496   4.710809   5.738006
    41  H    1.099620   2.137241   3.347713   2.828678   4.060902
    42  H    1.099723   2.137147   3.310153   2.876694   4.084728
    43  H    3.066636   2.216709   1.078320   3.262866   3.235670
    44  H    2.848602   2.154730   3.189306   1.014895   2.119205
    45  H    4.672955   3.294806   3.261311   2.159940   1.078813
    46  O    7.156776   5.660836   4.700125   5.195254   3.846437
    47  H    7.633060   6.139351   5.252524   5.577737   4.232223
    48  H    7.729935   6.240488   5.316273   5.720726   4.379726
    49  Mg   5.651978   4.244056   3.030351   4.248638   3.130567
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.778216   0.000000
    23  H    7.462731   1.773058   0.000000
    24  H    7.606555   1.767846   1.777136   0.000000
    25  H    7.479300   2.500960   2.541636   3.102874   0.000000
    26  H    7.612404   2.503382   3.099523   2.555551   1.756866
    27  H    5.174591   4.834644   3.796468   4.659318   2.816887
    28  H    5.702781   4.186599   3.860871   2.816929   3.854863
    29  H    3.263451   6.307212   5.400745   4.934924   5.410951
    30  H    7.062539   6.652375   4.953213   6.278917   6.648747
    31  H    8.498567   7.928711   6.340288   7.804123   7.938462
    32  H    7.271678   8.402822   6.678383   7.920325   8.254763
    33  H    7.430251   7.208226   5.651956   7.273449   6.488307
    34  H    7.635417   8.835954   7.200511   8.721674   8.109451
    35  H    4.938778   5.825054   4.219652   5.469089   4.623598
    36  H    5.894360   9.828942   8.102306   9.303084   8.837156
    37  H    3.671140   9.818989   8.184664   9.038199   8.505912
    38  H    4.396984  10.040480   8.595225   8.526293   9.785382
    39  H    4.406768   9.254655   8.022206   7.609714   9.126501
    40  H    5.505955  10.943790   9.662885   9.302944  10.850783
    41  H    4.334546  11.068505   9.909152   9.459438  10.522550
    42  H    4.320180  11.720408  10.367732  10.197546  11.086534
    43  H    2.188211   8.161197   6.708379   6.799440   7.461008
    44  H    3.193927  11.509945  10.324003  10.136261  10.348085
    45  H    2.170444  10.378448   9.227523   9.289726   8.780010
    46  O    3.385529   8.368736   7.253304   7.813479   6.313017
    47  H    3.921142   8.315873   7.380647   7.815960   6.144201
    48  H    4.008129   9.034782   7.880322   8.583487   6.924721
    49  Mg   2.050979   7.466642   6.131034   6.616877   5.875908
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880546   0.000000
    28  H    2.814189   4.218191   0.000000
    29  H    4.942539   4.248837   2.557281   0.000000
    30  H    7.679726   5.572767   7.283906   7.080276   0.000000
    31  H    9.141204   6.895984   8.997133   8.799672   1.773577
    32  H    9.279827   6.789363   8.618797   7.977480   1.776957
    33  H    7.925854   5.050806   8.116113   7.842978   2.534699
    34  H    9.471378   6.353918   9.327945   8.661983   3.097759
    35  H    5.770376   2.518532   5.520165   5.012598   3.341665
    36  H    9.935149   6.501580   9.143908   7.783556   4.266689
    37  H    9.315261   5.849305   8.112560   6.232019   5.642457
    38  H    9.724225   8.108882   7.318826   5.442621   7.002366
    39  H    8.768697   7.801779   6.144885   4.433233   7.518912
    40  H   10.534131   9.399761   7.908214   6.125003   8.563274
    41  H   10.100201   8.885206   7.427751   5.238284   9.491136
    42  H   10.924938   9.147308   8.408538   6.101524   9.088064
    43  H    7.537748   5.552359   5.371887   3.280429   5.834923
    44  H   10.154166   8.242578   7.849658   5.322905   9.873582
    45  H    8.833153   6.434182   7.057651   4.629942   9.077140
    46  O    6.929373   3.672763   6.248475   4.677593   7.450329
    47  H    6.640235   3.749137   6.106151   4.714572   8.144737
    48  H    7.694260   4.229902   7.170165   5.621671   7.675436
    49  Mg   6.365852   3.293144   5.135802   3.320767   5.997418
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771169   0.000000
    33  H    2.499523   3.097913   0.000000
    34  H    2.499434   2.555177   1.755813   0.000000
    35  H    4.607254   4.322234   2.926695   4.000118   0.000000
    36  H    4.437428   3.285415   3.782993   2.643011   4.216559
    37  H    6.440514   5.144104   5.379279   4.864177   4.248956
    38  H    8.337826   6.760003   8.580002   8.401676   6.940322
    39  H    9.062243   7.675480   9.156453   9.299845   7.129631
    40  H    9.937456   8.400114  10.261124  10.143700   8.497580
    41  H   10.979022   9.485223  10.737179  10.746375   8.506619
    42  H   10.392433   8.766409  10.251349   9.984780   8.345344
    43  H    7.368390   6.025679   6.913050   7.085547   4.707907
    44  H   11.263728   9.815080  10.456275  10.411994   8.108968
    45  H   10.417016   9.203606   9.103729   9.234493   6.640175
    46  O    8.629996   7.920935   6.705616   7.218591   4.304029
    47  H    9.369592   8.744097   7.386873   8.034855   4.900699
    48  H    8.690115   8.006666   6.663583   7.035470   4.596075
    49  Mg   7.382602   6.486224   5.887881   6.384036   3.226588
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554396   0.000000
    38  H    6.695146   5.538911   0.000000
    39  H    7.846954   6.529600   1.783687   0.000000
    40  H    8.455932   7.189890   1.766853   1.768206   0.000000
    41  H    8.848489   6.956512   3.094207   2.538110   2.490010
    42  H    7.854506   6.044591   2.534828   3.094044   2.490834
    43  H    5.557594   4.025919   2.655086   2.750815   4.007062
    44  H    8.271468   5.888512   4.767895   4.714646   5.004894
    45  H    7.305268   4.803662   5.979156   5.945516   6.763427
    46  O    6.081069   4.250692   7.580520   7.592702   8.841142
    47  H    7.031036   5.221890   8.209520   8.042954   9.358181
    48  H    5.855558   4.111041   8.103760   8.286816   9.437113
    49  Mg   5.167699   3.390091   5.751559   5.763939   7.084687
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760371   0.000000
    43  H    3.848255   3.776743   0.000000
    44  H    2.852334   2.937570   4.220589   0.000000
    45  H    4.932678   4.969345   4.250293   2.553058   0.000000
    46  O    7.648431   7.631654   5.070822   5.930273   3.548746
    47  H    8.008325   8.168742   5.669170   6.243675   3.803808
    48  H    8.282866   8.097321   5.688750   6.406724   3.989164
    49  Mg   6.250181   6.233847   3.158209   5.183483   3.444620
                   46         47         48         49
    46  O    0.000000
    47  H    0.978043   0.000000
    48  H    0.977639   1.605385   0.000000
    49  Mg   2.021922   2.690164   2.711094   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.328346   -3.091931   -1.770025
      2          6           0        3.861647   -3.452326   -0.332806
      3          6           0        2.504606   -2.893567   -0.010740
      4          6           0        2.100986   -1.829756    0.778997
      5          7           0        1.318933   -3.377611   -0.584166
      6          6           0        0.265323   -2.627029   -0.154350
      7          7           0        0.702151   -1.660749    0.682020
      8          6           0        3.130170    3.790730   -2.141883
      9          6           0        3.155437    3.856657   -0.590155
     10          6           0        1.970471    3.179518    0.042777
     11          6           0        1.737759    1.856816    0.380484
     12          7           0        0.776295    3.840783    0.364263
     13          6           0       -0.120249    2.945601    0.869617
     14          7           0        0.431839    1.712721    0.897874
     15          6           0       -4.130135   -0.017620   -3.229548
     16          6           0       -4.921464   -0.232908   -1.922014
     17          6           0       -4.039371   -0.276690   -0.703168
     18          6           0       -2.676889   -0.091425   -0.536588
     19          7           0       -4.520842   -0.538575    0.589859
     20          6           0       -3.485232   -0.509758    1.477150
     21          7           0       -2.333554   -0.238700    0.827214
     22          1           0        5.326212   -3.505241   -1.950332
     23          1           0        4.380447   -2.006035   -1.909769
     24          1           0        3.657599   -3.504592   -2.534291
     25          1           0        4.579943   -3.059410    0.394688
     26          1           0        3.858709   -4.543641   -0.208184
     27          1           0        2.716720   -1.205356    1.407474
     28          1           0        1.258199   -4.168691   -1.216360
     29          1           0       -0.758432   -2.796372   -0.448490
     30          1           0        3.135109    2.752414   -2.493390
     31          1           0        4.014996    4.291328   -2.549233
     32          1           0        2.243834    4.288511   -2.553492
     33          1           0        4.070817    3.379361   -0.222688
     34          1           0        3.202484    4.904796   -0.266548
     35          1           0        2.409348    1.021144    0.271153
     36          1           0        0.610249    4.834526    0.244224
     37          1           0       -1.117560    3.206457    1.187095
     38          1           0       -3.588526    0.936299   -3.219747
     39          1           0       -3.412942   -0.829102   -3.404329
     40          1           0       -4.818463    0.004199   -4.080103
     41          1           0       -5.493029   -1.169816   -1.990414
     42          1           0       -5.660901    0.572808   -1.806068
     43          1           0       -1.944014    0.143769   -1.291805
     44          1           0       -5.491003   -0.720036    0.826233
     45          1           0       -3.595884   -0.680974    2.536526
     46          8           0       -0.190727   -0.271651    3.448095
     47          1           0       -0.075974   -1.127352    3.907634
     48          1           0       -0.101897    0.468475    4.080629
     49         12           0       -0.382701   -0.093101    1.443242
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2030416      0.1559201      0.1181187
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.4901803471 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12306 LenP2D=   47574.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.57D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001777    0.000053    0.000054 Ang=  -0.20 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400870992     A.U. after    9 cycles
            NFock=  9  Conv=0.66D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12306 LenP2D=   47574.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000035239    0.000036628   -0.000056888
      3        6          -0.000007464    0.000013128    0.000021009
      4        6          -0.000066465   -0.000133645   -0.000031477
      5        7           0.000009665    0.000078769    0.000031576
      6        6           0.000077396   -0.000159093    0.000043702
      7        7          -0.000079023    0.000257440   -0.000079627
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000016070   -0.000038173   -0.000015314
     10        6          -0.000028169   -0.000062330    0.000164737
     11        6          -0.000150854    0.000061759   -0.000250917
     12        7           0.000161078   -0.000057995    0.000062075
     13        6          -0.000038690    0.000243071   -0.000036026
     14        7           0.000096584   -0.000297693    0.000035169
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000008370   -0.000006833    0.000034148
     17        6          -0.000011795   -0.000000754    0.000017124
     18        6           0.000051869   -0.000036671   -0.000000055
     19        7          -0.000046267    0.000075231   -0.000040412
     20        6           0.000101463    0.000053072   -0.000017739
     21        7          -0.000152518   -0.000071357    0.000022033
     22        1          -0.000010146    0.000007959   -0.000008992
     23        1          -0.000009874    0.000080466    0.000009932
     24        1           0.000052693   -0.000019797    0.000027626
     25        1          -0.000059534   -0.000002309   -0.000037239
     26        1           0.000003098   -0.000063217    0.000011517
     27        1          -0.000025300    0.000034356   -0.000020076
     28        1           0.000030579   -0.000039395    0.000005632
     29        1           0.000053251   -0.000041082   -0.000020550
     30        1           0.000003408   -0.000055179    0.000025960
     31        1          -0.000009737    0.000002220   -0.000000884
     32        1           0.000050153    0.000021304    0.000014346
     33        1          -0.000036875   -0.000042966    0.000008308
     34        1          -0.000033388    0.000040419   -0.000052352
     35        1          -0.000066609   -0.000032944    0.000056726
     36        1           0.000036039    0.000053115   -0.000010675
     37        1           0.000041761    0.000010871   -0.000099588
     38        1          -0.000002333    0.000000907    0.000005322
     39        1          -0.000000151   -0.000000665    0.000008178
     40        1          -0.000001093   -0.000002258    0.000004580
     41        1          -0.000006330   -0.000011104    0.000004968
     42        1           0.000006617   -0.000009755   -0.000014253
     43        1           0.000006352    0.000021204    0.000012202
     44        1           0.000006302    0.000001162   -0.000002546
     45        1           0.000007202   -0.000029931    0.000004256
     46        8           0.000145471   -0.000048577    0.000676646
     47        1          -0.000048996   -0.000006272   -0.000182406
     48        1           0.000012635    0.000017821   -0.000113904
     49       12          -0.000078536    0.000131423   -0.000222406
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000676646 RMS     0.000090350

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000385358 RMS     0.000044665
 Search for a local minimum.
 Step number  25 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20   21   22   23
                                                     24   25
 DE= -8.22D-06 DEPred=-5.06D-06 R= 1.62D+00
 TightC=F SS=  1.41D+00  RLast= 6.20D-02 DXNew= 3.4847D+00 1.8603D-01
 Trust test= 1.62D+00 RLast= 6.20D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00057   0.00132   0.00226   0.00230   0.00231
     Eigenvalues ---    0.00238   0.00317   0.00627   0.00844   0.00993
     Eigenvalues ---    0.01403   0.01447   0.01487   0.01613   0.01803
     Eigenvalues ---    0.01830   0.01858   0.01866   0.01904   0.01939
     Eigenvalues ---    0.02018   0.02138   0.02199   0.02280   0.02322
     Eigenvalues ---    0.02512   0.02619   0.03421   0.03525   0.03684
     Eigenvalues ---    0.03993   0.04038   0.04286   0.05160   0.05307
     Eigenvalues ---    0.05310   0.05354   0.05359   0.05367   0.05543
     Eigenvalues ---    0.05552   0.05569   0.05647   0.05954   0.06796
     Eigenvalues ---    0.08080   0.09403   0.09443   0.09458   0.09520
     Eigenvalues ---    0.10283   0.12135   0.12428   0.12842   0.12896
     Eigenvalues ---    0.12909   0.13583   0.15616   0.15987   0.15994
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16007   0.16014   0.16019   0.16037   0.16075
     Eigenvalues ---    0.16261   0.17240   0.17748   0.19677   0.22062
     Eigenvalues ---    0.22279   0.22760   0.22787   0.23076   0.23310
     Eigenvalues ---    0.23590   0.23692   0.24432   0.24709   0.24908
     Eigenvalues ---    0.26272   0.27413   0.27851   0.28033   0.31819
     Eigenvalues ---    0.31934   0.32210   0.33710   0.33718   0.33771
     Eigenvalues ---    0.33809   0.33880   0.33978   0.34021   0.34022
     Eigenvalues ---    0.34089   0.34112   0.34136   0.34223   0.34239
     Eigenvalues ---    0.34318   0.34867   0.35753   0.36145   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37490   0.39319   0.39431
     Eigenvalues ---    0.40392   0.42765   0.43006   0.43179   0.45370
     Eigenvalues ---    0.45421   0.45520   0.45576   0.45581   0.46936
     Eigenvalues ---    0.49486   0.49497   0.50019   0.51634   0.53346
     Eigenvalues ---    0.54370   0.54888   0.617651000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-1.31024005D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.73514   -0.52785   -0.48332    0.20377    0.07226
 Iteration  1 RMS(Cart)=  0.00981902 RMS(Int)=  0.00003651
 Iteration  2 RMS(Cart)=  0.00005212 RMS(Int)=  0.00000357
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000357
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00003   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00003   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00005   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00001   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292  -0.00005   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87687  -0.00001   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00004   0.00000   0.00000   0.00000   4.60240
    R1        2.93565   0.00008  -0.00001   0.00013   0.00012   2.93576
    R2        2.06929   0.00000   0.00001  -0.00001   0.00000   2.06929
    R3        2.07131   0.00008  -0.00007   0.00006  -0.00001   2.07130
    R4        2.07379   0.00006  -0.00007   0.00002  -0.00004   2.07375
    R5        2.83931   0.00001  -0.00001   0.00003   0.00001   2.83932
    R6        2.06973   0.00007  -0.00005   0.00004  -0.00001   2.06972
    R7        2.07570   0.00006  -0.00009   0.00003  -0.00006   2.07564
    R8        2.61731   0.00001   0.00020  -0.00004   0.00017   2.61748
    R9        2.65164   0.00006  -0.00053   0.00009  -0.00044   2.65120
   R10        2.66894   0.00007  -0.00038   0.00011  -0.00027   2.66867
   R11        2.03879   0.00005  -0.00007   0.00002  -0.00004   2.03875
   R12        2.57600  -0.00002   0.00031  -0.00006   0.00025   2.57625
   R13        1.91709   0.00004  -0.00002   0.00002   0.00000   1.91709
   R14        2.55220   0.00017  -0.00011   0.00014   0.00002   2.55223
   R15        2.03816   0.00006  -0.00006   0.00003  -0.00002   2.03814
   R16        3.87918  -0.00004   0.00042   0.00018   0.00060   3.87978
   R17        2.93537   0.00005  -0.00008   0.00007  -0.00001   2.93536
   R18        2.07154   0.00006  -0.00004   0.00002  -0.00002   2.07153
   R19        2.06962   0.00001  -0.00005   0.00002  -0.00003   2.06959
   R20        2.07250   0.00006   0.00004   0.00004   0.00008   2.07258
   R21        2.84293  -0.00001  -0.00001  -0.00016  -0.00017   2.84276
   R22        2.07075   0.00005  -0.00007  -0.00001  -0.00008   2.07067
   R23        2.07486   0.00006  -0.00003   0.00007   0.00004   2.07490
   R24        2.61694  -0.00001  -0.00001  -0.00009  -0.00010   2.61684
   R25        2.65012   0.00015  -0.00024   0.00016  -0.00008   2.65005
   R26        2.66839   0.00006   0.00003   0.00004   0.00008   2.66846
   R27        2.03647   0.00008  -0.00011   0.00004  -0.00008   2.03639
   R28        2.57761  -0.00004   0.00030  -0.00015   0.00016   2.57776
   R29        1.91740   0.00006  -0.00006   0.00003  -0.00003   1.91737
   R30        2.55330   0.00020  -0.00039   0.00016  -0.00022   2.55307
   R31        2.03834   0.00009  -0.00007   0.00005  -0.00002   2.03832
   R32        3.88287  -0.00013   0.00093  -0.00077   0.00017   3.88303
   R33        2.91667  -0.00002   0.00004  -0.00004   0.00000   2.91667
   R34        2.07302   0.00000   0.00003  -0.00001   0.00002   2.07304
   R35        2.07304   0.00000   0.00000   0.00000   0.00000   2.07304
   R36        2.06812   0.00000  -0.00004   0.00002  -0.00002   2.06809
   R37        2.84439   0.00000  -0.00001   0.00000   0.00000   2.84439
   R38        2.07798   0.00001   0.00000   0.00000   0.00000   2.07798
   R39        2.07817   0.00000  -0.00001   0.00001   0.00000   2.07817
   R40        2.61741  -0.00001   0.00011  -0.00004   0.00007   2.61748
   R41        2.65392   0.00000  -0.00014   0.00005  -0.00010   2.65382
   R42        2.67216   0.00004  -0.00009   0.00003  -0.00006   2.67210
   R43        2.03773   0.00001  -0.00002   0.00001  -0.00001   2.03772
   R44        2.57766  -0.00005   0.00009  -0.00005   0.00004   2.57770
   R45        1.91787   0.00001   0.00000   0.00000   0.00001   1.91788
   R46        2.55096   0.00006  -0.00002   0.00007   0.00005   2.55101
   R47        2.03866   0.00000  -0.00001   0.00001   0.00000   2.03866
   R48        3.87579  -0.00004   0.00030  -0.00001   0.00029   3.87608
   R49        1.84823   0.00008  -0.00006   0.00010   0.00004   1.84827
   R50        1.84747   0.00009   0.00002   0.00005   0.00007   1.84754
   R51        3.82088  -0.00039  -0.00274  -0.00099  -0.00373   3.81715
    A1        1.91616  -0.00001   0.00003  -0.00003   0.00000   1.91616
    A2        1.94128   0.00001  -0.00001  -0.00003  -0.00004   1.94124
    A3        1.95352  -0.00001  -0.00009  -0.00006  -0.00014   1.95338
    A4        1.88560  -0.00001   0.00006  -0.00002   0.00004   1.88564
    A5        1.87588   0.00001  -0.00004   0.00013   0.00009   1.87597
    A6        1.88894   0.00000   0.00005   0.00002   0.00007   1.88900
    A7        1.96424  -0.00003  -0.00036  -0.00002  -0.00038   1.96386
    A8        1.91162   0.00000   0.00005  -0.00004   0.00001   1.91163
    A9        1.91374   0.00001  -0.00001  -0.00005  -0.00006   1.91368
   A10        1.89288   0.00002  -0.00023   0.00016  -0.00006   1.89282
   A11        1.92064   0.00001   0.00051  -0.00005   0.00046   1.92110
   A12        1.85753  -0.00001   0.00006   0.00000   0.00005   1.85758
   A13        2.30645  -0.00003  -0.00108   0.00014  -0.00094   2.30551
   A14        2.14993   0.00000   0.00093  -0.00011   0.00081   2.15074
   A15        1.82526   0.00002   0.00007  -0.00003   0.00004   1.82531
   A16        1.91919  -0.00001  -0.00003   0.00005   0.00002   1.91921
   A17        2.22732   0.00001  -0.00022   0.00001  -0.00021   2.22711
   A18        2.13649   0.00000   0.00023  -0.00004   0.00019   2.13668
   A19        1.91167   0.00002  -0.00004   0.00004   0.00000   1.91167
   A20        2.18248   0.00001   0.00017  -0.00001   0.00017   2.18265
   A21        2.18902  -0.00004  -0.00014  -0.00003  -0.00017   2.18885
   A22        1.91688  -0.00002  -0.00007   0.00001  -0.00006   1.91682
   A23        2.16664   0.00001  -0.00022   0.00005  -0.00017   2.16647
   A24        2.19966   0.00002   0.00029  -0.00006   0.00023   2.19990
   A25        1.85173  -0.00001   0.00006  -0.00007   0.00000   1.85173
   A26        2.20105   0.00011   0.00143   0.00057   0.00200   2.20306
   A27        2.22067  -0.00010  -0.00137  -0.00068  -0.00205   2.21862
   A28        1.93955   0.00000   0.00001  -0.00004  -0.00003   1.93952
   A29        1.91667  -0.00001   0.00005  -0.00006   0.00000   1.91667
   A30        1.94852   0.00001   0.00006   0.00014   0.00020   1.94872
   A31        1.88603   0.00000   0.00010   0.00003   0.00014   1.88617
   A32        1.88936  -0.00001  -0.00005  -0.00003  -0.00008   1.88928
   A33        1.88166   0.00000  -0.00019  -0.00005  -0.00023   1.88142
   A34        1.96965   0.00000   0.00006  -0.00003   0.00004   1.96970
   A35        1.90720   0.00001   0.00008   0.00003   0.00010   1.90731
   A36        1.91308   0.00001  -0.00004   0.00013   0.00009   1.91317
   A37        1.89741  -0.00001  -0.00027  -0.00031  -0.00058   1.89684
   A38        1.91710  -0.00001   0.00012   0.00016   0.00027   1.91738
   A39        1.85581   0.00000   0.00005   0.00002   0.00006   1.85588
   A40        2.29811  -0.00004  -0.00025  -0.00003  -0.00028   2.29784
   A41        2.15907   0.00002   0.00018   0.00002   0.00020   2.15927
   A42        1.82490   0.00002   0.00004   0.00000   0.00004   1.82494
   A43        1.92009   0.00000  -0.00002   0.00005   0.00003   1.92012
   A44        2.22838  -0.00004   0.00008  -0.00028  -0.00020   2.22818
   A45        2.13459   0.00005  -0.00005   0.00023   0.00018   2.13477
   A46        1.91259   0.00001  -0.00009  -0.00001  -0.00010   1.91249
   A47        2.18224   0.00002   0.00007   0.00010   0.00016   2.18240
   A48        2.18834  -0.00003   0.00002  -0.00009  -0.00007   2.18827
   A49        1.91561  -0.00002   0.00005   0.00004   0.00009   1.91570
   A50        2.16284   0.00003  -0.00027   0.00013  -0.00015   2.16269
   A51        2.20472   0.00000   0.00023  -0.00017   0.00006   2.20478
   A52        1.85159   0.00000   0.00001  -0.00007  -0.00006   1.85153
   A53        2.15744   0.00000   0.00031   0.00006   0.00037   2.15781
   A54        2.27248   0.00001  -0.00054   0.00001  -0.00054   2.27195
   A55        1.94643   0.00001  -0.00003   0.00003   0.00000   1.94642
   A56        1.94656   0.00001  -0.00006   0.00002  -0.00003   1.94653
   A57        1.91634   0.00000   0.00001   0.00001   0.00002   1.91637
   A58        1.89852  -0.00001  -0.00002  -0.00002  -0.00004   1.89848
   A59        1.87563   0.00000   0.00007  -0.00004   0.00003   1.87566
   A60        1.87771  -0.00001   0.00004  -0.00001   0.00003   1.87774
   A61        1.97098   0.00001  -0.00006   0.00001  -0.00005   1.97093
   A62        1.90991   0.00000  -0.00011   0.00005  -0.00006   1.90984
   A63        1.90907   0.00000   0.00006   0.00000   0.00007   1.90914
   A64        1.90731  -0.00001   0.00001  -0.00001   0.00000   1.90731
   A65        1.90708  -0.00001   0.00007  -0.00002   0.00005   1.90712
   A66        1.85595   0.00000   0.00003  -0.00003   0.00000   1.85595
   A67        2.30497   0.00002  -0.00017   0.00004  -0.00012   2.30485
   A68        2.15324  -0.00002   0.00014  -0.00003   0.00010   2.15334
   A69        1.82498   0.00000   0.00003  -0.00001   0.00002   1.82499
   A70        1.91868   0.00001  -0.00004   0.00002  -0.00002   1.91866
   A71        2.23128  -0.00002   0.00003   0.00001   0.00003   2.23132
   A72        2.13315   0.00001   0.00002  -0.00002   0.00000   2.13314
   A73        1.91206   0.00002   0.00000   0.00002   0.00001   1.91207
   A74        2.18401  -0.00001   0.00007  -0.00002   0.00005   2.18406
   A75        2.18711  -0.00001  -0.00006   0.00000  -0.00006   2.18705
   A76        1.91642   0.00001  -0.00003   0.00000  -0.00003   1.91640
   A77        2.16222  -0.00002  -0.00009  -0.00001  -0.00010   2.16212
   A78        2.20454   0.00001   0.00012   0.00001   0.00013   2.20467
   A79        1.85264  -0.00004   0.00004  -0.00003   0.00001   1.85265
   A80        2.10975   0.00005   0.00054   0.00038   0.00093   2.11069
   A81        2.32012  -0.00001  -0.00051  -0.00037  -0.00089   2.31923
   A82        1.92591  -0.00014   0.00032  -0.00045  -0.00013   1.92578
   A83        2.15831   0.00017  -0.00231  -0.00058  -0.00291   2.15540
   A84        2.19360  -0.00003   0.00260   0.00099   0.00358   2.19718
   A85        1.94254   0.00002   0.00009  -0.00033  -0.00023   1.94231
   A86        1.91462   0.00002   0.00008  -0.00045  -0.00038   1.91424
   A87        1.82356  -0.00003  -0.00215  -0.00088  -0.00303   1.82053
   A88        1.93878  -0.00002  -0.00044  -0.00031  -0.00074   1.93804
   A89        1.87879   0.00003   0.00226   0.00235   0.00461   1.88340
   A90        1.96261  -0.00002   0.00009  -0.00037  -0.00028   1.96233
    D1        3.12449   0.00000  -0.00048   0.00036  -0.00012   3.12437
    D2        1.01750  -0.00001   0.00001   0.00019   0.00020   1.01770
    D3       -1.01477  -0.00001  -0.00008   0.00024   0.00016  -1.01461
    D4        1.03844   0.00001  -0.00057   0.00042  -0.00015   1.03829
    D5       -1.06855   0.00000  -0.00008   0.00025   0.00017  -1.06837
    D6       -3.10082   0.00000  -0.00017   0.00031   0.00014  -3.10068
    D7       -1.07699   0.00001  -0.00056   0.00046  -0.00011  -1.07710
    D8        3.09920   0.00000  -0.00007   0.00029   0.00022   3.09942
    D9        1.06693   0.00000  -0.00016   0.00035   0.00018   1.06711
   D10       -1.83621   0.00001   0.00354   0.00282   0.00635  -1.82986
   D11        1.23596   0.00001   0.00170   0.00289   0.00459   1.24055
   D12        0.28151   0.00001   0.00321   0.00287   0.00607   0.28758
   D13       -2.92952   0.00001   0.00137   0.00294   0.00431  -2.92520
   D14        2.30693   0.00002   0.00343   0.00293   0.00636   2.31329
   D15       -0.90409   0.00002   0.00160   0.00300   0.00460  -0.89949
   D16        3.07353  -0.00003  -0.00167  -0.00030  -0.00197   3.07156
   D17       -0.08870   0.00001  -0.00243   0.00029  -0.00215  -0.09085
   D18       -0.00803  -0.00003  -0.00012  -0.00036  -0.00048  -0.00851
   D19        3.11292   0.00001  -0.00088   0.00022  -0.00066   3.11226
   D20       -3.08409   0.00000   0.00162   0.00011   0.00173  -3.08236
   D21        0.06389   0.00002   0.00159   0.00049   0.00208   0.06597
   D22        0.00433   0.00000   0.00017   0.00017   0.00034   0.00467
   D23       -3.13087   0.00002   0.00013   0.00055   0.00069  -3.13018
   D24        0.00885   0.00005   0.00003   0.00043   0.00045   0.00930
   D25       -2.99161   0.00005  -0.00078   0.00181   0.00102  -2.99059
   D26       -3.11338   0.00001   0.00075  -0.00013   0.00062  -3.11275
   D27        0.16935   0.00001  -0.00006   0.00125   0.00120   0.17055
   D28        0.00109   0.00004  -0.00016   0.00009  -0.00007   0.00102
   D29       -3.13881   0.00002  -0.00136   0.00040  -0.00096  -3.13977
   D30        3.13626   0.00001  -0.00012  -0.00029  -0.00042   3.13585
   D31       -0.00364   0.00000  -0.00133   0.00002  -0.00131  -0.00495
   D32       -0.00596  -0.00006   0.00008  -0.00031  -0.00023  -0.00619
   D33        2.99240  -0.00003   0.00121  -0.00158  -0.00037   2.99203
   D34        3.13390  -0.00004   0.00131  -0.00063   0.00068   3.13458
   D35       -0.15092  -0.00001   0.00244  -0.00190   0.00054  -0.15038
   D36        0.87355   0.00002  -0.00160   0.00075  -0.00085   0.87270
   D37        3.02636   0.00001  -0.00202  -0.00019  -0.00222   3.02414
   D38       -1.14923  -0.00002  -0.00310  -0.00137  -0.00446  -1.15369
   D39       -2.09746   0.00000  -0.00277   0.00234  -0.00043  -2.09788
   D40        0.05535  -0.00001  -0.00319   0.00140  -0.00179   0.05355
   D41        2.16295  -0.00004  -0.00426   0.00022  -0.00404   2.15891
   D42       -1.04977   0.00000   0.00073  -0.00002   0.00072  -1.04905
   D43        1.06346   0.00000   0.00049  -0.00040   0.00009   1.06356
   D44        3.09077   0.00000   0.00057  -0.00029   0.00028   3.09104
   D45       -3.13559   0.00000   0.00056   0.00001   0.00057  -3.13502
   D46       -1.02236   0.00000   0.00032  -0.00038  -0.00006  -1.02242
   D47        1.00494   0.00000   0.00040  -0.00027   0.00013   1.00507
   D48        1.06153   0.00000   0.00072   0.00002   0.00074   1.06226
   D49       -3.10842   0.00000   0.00048  -0.00037   0.00011  -3.10832
   D50       -1.08112   0.00000   0.00055  -0.00026   0.00029  -1.08083
   D51        1.48662   0.00004   0.00828   0.00909   0.01737   1.50399
   D52       -1.59643   0.00003   0.00907   0.00942   0.01848  -1.57795
   D53       -0.63217   0.00004   0.00833   0.00929   0.01762  -0.61456
   D54        2.56796   0.00002   0.00911   0.00961   0.01872   2.58668
   D55       -2.65617   0.00005   0.00836   0.00935   0.01771  -2.63845
   D56        0.54397   0.00003   0.00914   0.00968   0.01882   0.56279
   D57       -3.09232   0.00003   0.00070   0.00028   0.00097  -3.09135
   D58        0.03256  -0.00003   0.00210  -0.00058   0.00152   0.03407
   D59       -0.00103   0.00005   0.00003   0.00000   0.00003  -0.00100
   D60        3.12384  -0.00002   0.00143  -0.00086   0.00057   3.12442
   D61        3.09664   0.00002  -0.00075   0.00016  -0.00059   3.09605
   D62       -0.05198  -0.00001  -0.00109  -0.00027  -0.00136  -0.05334
   D63        0.00021   0.00001  -0.00014   0.00041   0.00028   0.00048
   D64        3.13477  -0.00002  -0.00047  -0.00002  -0.00049   3.13428
   D65        0.00148  -0.00009   0.00008  -0.00040  -0.00032   0.00116
   D66        3.08653  -0.00007  -0.00374  -0.00025  -0.00398   3.08255
   D67       -3.12446  -0.00002  -0.00123   0.00041  -0.00082  -3.12528
   D68       -0.03941  -0.00001  -0.00505   0.00056  -0.00449  -0.04390
   D69        0.00073  -0.00006   0.00020  -0.00069  -0.00050   0.00023
   D70       -3.13511  -0.00002  -0.00082  -0.00053  -0.00135  -3.13647
   D71       -3.13381  -0.00004   0.00053  -0.00026   0.00028  -3.13353
   D72        0.01354   0.00000  -0.00049  -0.00009  -0.00058   0.01295
   D73       -0.00133   0.00009  -0.00017   0.00066   0.00049  -0.00084
   D74       -3.08126   0.00008   0.00396   0.00049   0.00444  -3.07682
   D75        3.13434   0.00005   0.00088   0.00050   0.00138   3.13572
   D76        0.05441   0.00004   0.00501   0.00033   0.00533   0.05974
   D77       -0.27015  -0.00001  -0.00586  -0.00390  -0.00976  -0.27991
   D78       -2.40909  -0.00003  -0.00572  -0.00286  -0.00859  -2.41768
   D79        1.71839  -0.00002  -0.00710  -0.00378  -0.01087   1.70751
   D80        2.80029   0.00000  -0.01063  -0.00370  -0.01434   2.78595
   D81        0.66134  -0.00002  -0.01049  -0.00267  -0.01317   0.64818
   D82       -1.49436   0.00000  -0.01187  -0.00359  -0.01545  -1.50981
   D83       -1.06621   0.00000  -0.00005  -0.00003  -0.00008  -1.06629
   D84        3.08830   0.00000   0.00006  -0.00006   0.00000   3.08830
   D85        1.06157   0.00000   0.00005  -0.00005   0.00000   1.06156
   D86        1.06029   0.00000  -0.00013  -0.00002  -0.00016   1.06014
   D87       -1.06838   0.00000  -0.00003  -0.00005  -0.00008  -1.06846
   D88       -3.09512   0.00000  -0.00004  -0.00004  -0.00008  -3.09520
   D89        3.13997   0.00000  -0.00012  -0.00001  -0.00012   3.13985
   D90        1.01130   0.00000  -0.00001  -0.00004  -0.00005   1.01125
   D91       -1.01544   0.00000  -0.00002  -0.00003  -0.00005  -1.01549
   D92        0.06835  -0.00001  -0.00142   0.00033  -0.00108   0.06726
   D93       -3.07559  -0.00001  -0.00089  -0.00035  -0.00124  -3.07682
   D94        2.19848  -0.00001  -0.00159   0.00039  -0.00120   2.19728
   D95       -0.94545  -0.00001  -0.00106  -0.00029  -0.00135  -0.94680
   D96       -2.06055  -0.00002  -0.00151   0.00034  -0.00117  -2.06172
   D97        1.07870  -0.00002  -0.00098  -0.00034  -0.00132   1.07738
   D98        3.14098   0.00002   0.00015   0.00037   0.00052   3.14150
   D99        0.01268   0.00001  -0.00065   0.00003  -0.00062   0.01206
   D100       0.00141   0.00002  -0.00032   0.00096   0.00065   0.00206
   D101      -3.12689   0.00002  -0.00111   0.00062  -0.00049  -3.12738
   D102      -3.14092  -0.00002   0.00005  -0.00086  -0.00081   3.14145
   D103      -0.00060   0.00000  -0.00024   0.00000  -0.00024  -0.00084
   D104      -0.00113  -0.00002   0.00046  -0.00139  -0.00093  -0.00206
   D105       3.13920   0.00000   0.00017  -0.00052  -0.00036   3.13884
   D106      -0.00119  -0.00001   0.00006  -0.00020  -0.00014  -0.00133
   D107       3.10587   0.00000   0.00191  -0.00055   0.00137   3.10724
   D108       3.12799  -0.00001   0.00080   0.00012   0.00092   3.12892
   D109      -0.04814   0.00001   0.00266  -0.00023   0.00243  -0.04570
   D110       0.00043   0.00002  -0.00044   0.00133   0.00089   0.00132
   D111       3.14157   0.00002   0.00040   0.00060   0.00101  -3.14061
   D112      -3.13989   0.00000  -0.00015   0.00047   0.00031  -3.13958
   D113       0.00125   0.00000   0.00069  -0.00026   0.00044   0.00168
   D114       0.00045   0.00000   0.00023  -0.00069  -0.00045   0.00000
   D115      -3.10066  -0.00002  -0.00198  -0.00031  -0.00228  -3.10293
   D116      -3.14068  -0.00001  -0.00064   0.00006  -0.00058  -3.14126
   D117       0.04140  -0.00002  -0.00285   0.00044  -0.00240   0.03900
   D118      -1.15982  -0.00001  -0.00220  -0.00237  -0.00457  -1.16439
   D119       0.99519   0.00002  -0.00232  -0.00332  -0.00563   0.98956
   D120       3.10215   0.00003   0.00034  -0.00077  -0.00043   3.10172
   D121       1.93645   0.00001   0.00026  -0.00280  -0.00255   1.93390
   D122      -2.19172   0.00003   0.00014  -0.00375  -0.00361  -2.19533
   D123      -0.08476   0.00005   0.00280  -0.00121   0.00159  -0.08317
   D124      -0.53192   0.00000   0.00633   0.00727   0.01359  -0.51832
   D125      -2.59864  -0.00002   0.00624   0.00699   0.01323  -2.58541
   D126       1.54343   0.00000   0.00516   0.00599   0.01114   1.55457
   D127       2.48762   0.00004   0.01306   0.00678   0.01984   2.50745
   D128       0.42089   0.00001   0.01296   0.00650   0.01948   0.44037
   D129      -1.72022   0.00003   0.01189   0.00550   0.01738  -1.70284
         Item               Value     Threshold  Converged?
 Maximum Force            0.000385     0.000450     YES
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.051518     0.001800     NO 
 RMS     Displacement     0.009827     0.001200     NO 
 Predicted change in Energy=-4.142440D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.250394   -3.119625    1.601649
      3          6           0       -1.990894   -2.622452    0.950494
      4          6           0       -1.758661   -1.622457    0.020651
      5          7           0       -0.714222   -3.101928    1.279873
      6          6           0        0.227649   -2.409413    0.578535
      7          7           0       -0.371199   -1.486206   -0.204495
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.411200    4.167788    1.191400
     10          6           0       -1.400869    3.419059    0.365789
     11          6           0       -1.271178    2.072853    0.068294
     12          7           0       -0.288633    4.022464   -0.238696
     13          6           0        0.462709    3.071966   -0.865423
     14          7           0       -0.107093    1.857980   -0.701597
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.707808   -0.046802    1.005745
     17          6           0        4.578607   -0.146676    0.015533
     18          6           0        3.215434    0.066057    0.138167
     19          7           0        4.760073   -0.507924   -1.329363
     20          6           0        3.554850   -0.509843   -1.968186
     21          7           0        2.578258   -0.162797   -1.103230
     22          1           0       -4.322789   -3.019737    3.500169
     23          1           0       -3.390743   -1.554156    3.143537
     24          1           0       -2.566549   -3.026020    3.702652
     25          1           0       -4.106394   -2.757438    1.022297
     26          1           0       -3.288683   -4.216544    1.559844
     27          1           0       -2.490439   -1.022782   -0.497838
     28          1           0       -0.524998   -3.853069    1.934970
     29          1           0        1.288851   -2.587721    0.651336
     30          1           0       -1.982599    3.197347    3.119214
     31          1           0       -2.815209    4.757601    3.254065
     32          1           0       -1.086605    4.711707    2.871447
     33          1           0       -3.389069    3.688885    1.068536
     34          1           0       -2.518880    5.191923    0.810440
     35          1           0       -1.921428    1.266963    0.366560
     36          1           0       -0.081300    5.015460   -0.217520
     37          1           0        1.374777    3.282619   -1.401339
     38          1           0        4.709583    1.246232    2.475270
     39          1           0        4.554042   -0.496712    2.820857
     40          1           0        6.085401    0.338256    3.111298
     41          1           0        6.267174   -0.993470    1.015275
     42          1           0        6.414884    0.726988    0.673057
     43          1           0        2.669930    0.371623    1.016699
     44          1           0        5.651908   -0.732212   -1.758718
     45          1           0        3.427253   -0.755581   -3.010860
     46          8           0       -0.086156   -0.308394   -3.183897
     47          1           0       -0.318883   -1.189408   -3.539231
     48          1           0       -0.288466    0.387132   -3.840530
     49         12           0        0.541948   -0.001094   -1.288836
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553539   0.000000
     3  C    2.541479   1.502506   0.000000
     4  C    3.609522   2.639382   1.385110   0.000000
     5  N    3.249659   2.556564   1.402954   2.205749   0.000000
     6  C    4.397621   3.694312   2.259573   2.208158   1.363295
     7  N    4.603145   3.770938   2.290953   1.412198   2.220714
     8  C    6.996065   7.507314   7.051810   6.423789   7.565364
     9  C    7.138252   7.347037   6.807500   5.943349   7.465678
    10  C    6.934612   6.906699   6.098349   5.065967   6.620447
    11  C    5.983140   5.764573   4.831372   3.727630   5.343827
    12  N    8.066326   7.947851   6.961808   5.838953   7.296858
    13  C    7.940522   7.629507   6.460969   5.268512   6.641117
    14  N    6.731538   6.321537   5.133456   3.919535   5.375455
    15  C    9.117429   9.171107   7.919541   7.631713   6.932765
    16  C    9.680752   9.489295   8.118315   7.694235   7.116980
    17  C    8.889838   8.523347   7.082511   6.506836   6.192423
    18  C    7.716997   7.355085   5.915556   5.254190   5.175115
    19  N    9.503456   8.920728   7.432666   6.749711   6.595822
    20  C    8.841101   8.115789   6.613402   5.781589   5.957665
    21  N    7.693671   7.073357   5.580756   4.711961   5.015785
    22  H    1.095023   2.182748   3.477990   4.542488   4.237715
    23  H    1.096086   2.201775   2.812520   3.524313   3.610070
    24  H    1.097381   2.211475   2.840532   4.022413   3.050695
    25  H    2.179583   1.095246   2.121018   2.793444   3.419335
    26  H    2.183419   1.098382   2.143990   3.382214   2.819327
    27  H    4.026391   3.063026   2.214984   1.078860   3.261603
    28  H    3.305836   2.841975   2.152316   3.187817   1.014480
    29  H    5.264920   4.668057   3.293543   3.258347   2.161427
    30  H    6.011322   6.619248   6.210754   5.734261   6.683773
    31  H    7.429695   8.060432   7.775031   7.230242   8.371605
    32  H    7.712844   8.223390   7.635292   6.978562   7.982773
    33  H    6.647338   6.830758   6.465431   5.653906   7.301686
    34  H    8.206540   8.381107   7.833443   6.901990   8.500889
    35  H    4.980756   4.746973   3.933618   2.914600   4.623710
    36  H    8.971404   8.918079   7.959177   6.850708   8.278573
    37  H    8.824223   8.449785   7.192267   5.991681   7.232928
    38  H    9.002009   9.120589   7.885939   7.489506   7.053589
    39  H    8.228573   8.323182   7.131144   6.997048   6.075886
    40  H    9.929412  10.069411   8.869126   8.655969   7.837337
    41  H   10.006649   9.769773   8.417450   8.111654   7.297636
    42  H   10.638938  10.443960   9.052780   8.529499   8.114984
    43  H    7.071887   6.897914   5.540050   4.957911   4.856676
    44  H   10.425697   9.810341   8.326179   7.673019   7.441519
    45  H    9.328760   8.453101   6.966624   6.069204   6.408397
    46  O    7.452243   6.388808   5.106474   3.846187   5.303164
    47  H    7.435279   6.224800   5.000687   3.864356   5.199788
    48  H    8.162888   7.119527   5.908449   4.594413   6.210744
    49  Mg   6.439873   5.697542   4.278014   3.104250   4.217985
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350580   0.000000
     8  C    7.312305   6.608678   0.000000
     9  C    7.113277   6.170719   1.553328   0.000000
    10  C    6.055446   5.044509   2.547747   1.504326   0.000000
    11  C    4.753686   3.681205   3.477166   2.636242   1.384773
    12  N    6.504110   5.509395   3.429692   2.563510   1.402344
    13  C    5.673252   4.680722   4.505813   3.700095   2.260372
    14  N    4.467821   3.391229   4.567243   3.771944   2.291318
    15  C    5.972297   6.436057   8.270343   8.660401   7.619964
    16  C    5.983025   6.363245   9.005685   9.149619   7.934421
    17  C    4.936374   5.132576   8.370381   8.297872   6.970745
    18  C    3.904963   3.923120   7.170020   7.042195   5.710052
    19  N    5.272438   5.343436   9.209165   8.924331   7.500129
    20  C    4.600480   4.413361   8.685083   8.213219   6.741132
    21  N    3.660735   3.355359   7.413623   6.993853   5.551681
    22  H    5.441960   5.629504   7.620389   7.787497   7.734342
    23  H    4.517019   4.509055   5.934025   6.124622   6.033934
    24  H    4.236491   4.738817   7.322110   7.621115   7.350681
    25  H    4.370580   4.131916   7.455622   7.131693   6.774953
    26  H    4.073485   4.367992   8.592267   8.438173   7.955630
    27  H    3.235634   2.189061   6.147695   5.459105   4.654349
    28  H    2.119089   3.194215   8.239465   8.273138   7.490884
    29  H    1.078537   2.168305   7.842818   7.721331   6.587681
    30  H    6.540337   5.964840   1.096204   2.200437   2.822927
    31  H    8.233076   7.544530   1.095177   2.183046   3.483417
    32  H    7.595726   6.956101   1.096762   2.207478   2.836904
    33  H    7.107038   6.124517   2.176587   1.095752   2.125935
    34  H    8.085635   7.088019   2.182561   1.097987   2.142593
    35  H    4.263708   3.210802   3.757146   3.055327   2.214159
    36  H    7.473813   6.508138   3.609298   2.851672   2.151745
    37  H    6.134739   5.217523   5.420837   4.673268   3.293261
    38  H    6.086795   6.360951   7.379986   7.803164   6.819730
    39  H    5.234894   5.864286   8.106448   8.539748   7.538010
    40  H    6.948225   7.484038   9.014858   9.515438   8.548299
    41  H    6.218641   6.767468   9.950398  10.098702   8.870802
    42  H    6.937422   7.191609   9.371188   9.487230   8.272101
    43  H    3.727048   3.767135   6.308536   6.345019   5.126593
    44  H    6.139898   6.265935  10.176192   9.885692   8.455073
    45  H    5.084917   4.778885   9.339181   8.717000   7.220814
    46  O    4.320723   3.216415   7.672765   6.677219   5.312499
    47  H    4.329331   3.348327   8.429505   7.446893   6.136599
    48  H    5.255014   4.091087   7.776818   6.642265   5.303126
    49  Mg   3.063634   2.053093   6.350931   5.679105   4.267291
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204682   0.000000
    13  C    2.208261   1.364092   0.000000
    14  N    1.412089   2.220862   1.351028   0.000000
    15  C    7.144292   7.181836   6.433390   6.386019   0.000000
    16  C    7.353774   7.352881   6.382715   6.352660   1.543434
    17  C    6.256922   6.413766   5.298713   5.146718   2.541206
    18  C    4.915465   5.298459   4.197639   3.867218   3.060733
    19  N    6.707446   6.870472   5.612324   5.448017   3.874508
    20  C    5.840215   6.189128   4.858681   4.540998   4.776004
    21  N    4.603124   5.146153   3.872440   3.384665   4.442065
    22  H    6.857446   8.935666   8.892032   7.695392  10.159224
    23  H    5.206234   7.222276   7.233385   6.100007   8.838699
    24  H    6.394142   8.390724   8.199338   7.021381   8.559543
    25  H    5.681574   7.882416   7.643438   6.345731   9.915913
    26  H    6.771378   8.950771   8.548523   7.220559   9.669111
    27  H    3.374916   5.510863   5.061933   3.744415   8.357830
    28  H    6.257621   8.173415   7.534845   6.304143   7.099996
    29  H    5.349264   6.853842   5.917358   4.852148   5.187513
    30  H    3.328471   3.850441   4.676814   4.462065   7.807300
    31  H    4.443089   4.373030   5.527775   5.602585   9.240896
    32  H    3.854255   3.284022   4.365011   4.676521   7.725997
    33  H    2.845612   3.381248   4.353962   4.154149   9.366018
    34  H    3.440369   2.728062   4.024003   4.383851   9.314778
    35  H    1.077611   3.259623   3.234181   2.186795   7.506663
    36  H    3.186916   1.014631   2.119645   3.194476   7.592196
    37  H    3.259513   2.160102   1.078632   2.171445   6.210992
    38  H    6.499718   6.328921   5.703462   5.802335   1.097006
    39  H    6.936314   7.296254   6.562251   6.299083   1.097003
    40  H    8.147880   8.088520   7.409599   7.429314   1.094389
    41  H    8.193037   8.349290   7.331890   7.190945   2.172620
    42  H    7.826406   7.525197   6.579835   6.760547   2.172176
    43  H    4.396133   4.863923   3.963088   3.587988   2.925418
    44  H    7.689959   7.759345   6.495963   6.402554   4.335414
    45  H    6.289394   6.657509   5.295426   4.965380   5.828534
    46  O    4.201352   5.241329   4.135626   3.294757   7.755554
    47  H    4.956152   6.169121   5.091114   4.169363   8.282967
    48  H    4.368785   5.117505   4.077237   3.471194   8.355600
    49  Mg   3.070909   4.240481   3.103104   2.054813   5.991278
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505188   0.000000
    18  C    2.641469   1.385112   0.000000
    19  N    2.561946   1.404341   2.206583   0.000000
    20  C    3.700528   2.261661   2.209884   1.364060   0.000000
    21  N    3.775621   2.292005   1.414014   2.220487   1.349934
    22  H   10.755156   9.981584   8.811923  10.589238   9.912602
    23  H    9.467095   8.676171   7.436324   9.356133   8.686862
    24  H    9.198589   8.540417   7.463098   9.238039   8.715565
    25  H   10.181669   9.124631   7.897023   9.444832   8.525804
    26  H    9.931295   8.991272   7.916147   9.321151   8.545208
    27  H    8.391934   7.141605   5.843548   7.316176   6.242639
    28  H    7.361998   6.593056   5.707792   7.055342   6.561780
    29  H    5.109702   4.145533   3.319278   4.505342   4.039087
    30  H    8.610088   7.991543   6.761003   8.887209   8.383808
    31  H   10.038877   9.445028   8.251549  10.301381   9.777297
    32  H    8.502252   7.990917   6.896406   8.892411   8.498808
    33  H    9.834250   8.905292   7.590121   9.474789   8.664238
    34  H    9.755038   8.916661   7.720673   9.489476   8.781861
    35  H    7.767868   6.661235   5.280311   7.118204   6.212705
    36  H    7.786953   6.958211   5.957479   7.428516   6.842178
    37  H    5.971118   4.902257   4.013024   5.082678   4.410986
    38  H    2.197247   2.829780   3.014522   4.189850   4.915436
    39  H    2.197322   2.827185   3.050477   4.155346   4.892187
    40  H    2.173522   3.476974   4.141293   4.710837   5.737955
    41  H    1.099619   2.137242   3.347392   2.829211   4.060990
    42  H    1.099722   2.137180   3.310501   2.876298   4.084814
    43  H    3.066578   2.216759   1.078316   3.262868   3.235678
    44  H    2.848714   2.154714   3.189328   1.014900   2.119193
    45  H    4.672945   3.294758   3.261339   2.159901   1.078813
    46  O    7.154827   5.658844   4.698597   5.192787   3.843885
    47  H    7.634355   6.140769   5.252699   5.580657   4.235068
    48  H    7.722046   6.232381   5.311350   5.709188   4.368216
    49  Mg   5.652725   4.244666   3.031233   4.248658   3.130163
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.773702   0.000000
    23  H    7.456533   1.773083   0.000000
    24  H    7.600236   1.767885   1.777157   0.000000
    25  H    7.478944   2.501095   2.541595   3.102831   0.000000
    26  H    7.612216   2.503314   3.099485   2.555475   1.756872
    27  H    5.176655   4.830052   3.788472   4.654339   2.816231
    28  H    5.699033   4.191361   3.867574   2.824295   3.854838
    29  H    3.259038   6.308168   5.401659   4.936268   5.410645
    30  H    7.065481   6.653852   4.955829   6.277873   6.660858
    31  H    8.502107   7.925929   6.338906   7.800500   7.945046
    32  H    7.279427   8.404963   6.681626   7.921714   8.265991
    33  H    7.427046   7.196546   5.638716   7.259825   6.486276
    34  H    7.636489   8.827235   7.191180   8.712160   8.109095
    35  H    4.944863   5.827679   4.222464   5.474979   4.626000
    36  H    5.888300   9.817119   8.087581   9.284913   8.840615
    37  H    3.661710   9.808502   8.170707   9.021291   8.508791
    38  H    4.396996  10.041546   8.596745   8.526470   9.790911
    39  H    4.406096   9.253391   8.021341   7.607745   9.129559
    40  H    5.505756  10.943389   9.663310   9.301843  10.854489
    41  H    4.334303  11.064709   9.905515   9.454519  10.522478
    42  H    4.320487  11.718709  10.366157  10.194589  11.088755
    43  H    2.188175   8.158864   6.705507   6.795516   7.463888
    44  H    3.193936  11.505792  10.318781  10.130704  10.346983
    45  H    2.170539  10.372226   9.219512   9.281800   8.776653
    46  O    3.383707   8.365236   7.246285   7.807842   6.312860
    47  H    3.921920   8.302682   7.364018   7.801924   6.132821
    48  H    4.001667   9.042587   7.884790   8.587134   6.936280
    49  Mg   2.051135   7.464076   6.125683   6.612706   5.877572
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.882186   0.000000
    28  H    2.812612   4.218061   0.000000
    29  H    4.942901   4.248843   2.557122   0.000000
    30  H    7.687865   5.581259   7.296260   7.089416   0.000000
    31  H    9.144935   6.898919   9.007148   8.807454   1.773645
    32  H    9.288870   6.797588   8.634106   7.990828   1.776930
    33  H    7.921317   5.045877   8.113858   7.839182   2.534767
    34  H    9.469606   6.350980   9.330167   8.662966   3.097800
    35  H    5.775999   2.512746   5.533955   5.024497   3.362622
    36  H    9.933590   6.507142   9.136788   7.774354   4.249031
    37  H    9.314177   5.855995   8.102971   6.219465   5.631575
    38  H    9.728935   8.113452   7.327731   5.452278   7.000487
    39  H    8.771296   7.804819   6.151958   4.443041   7.514171
    40  H   10.536919   9.403367   7.915070   6.133486   8.559620
    41  H   10.099464   8.887415   7.426760   5.240018   9.489376
    42  H   10.926303   9.150817   8.410191   6.104423   9.088679
    43  H    7.539984   5.555862   5.375762   3.286121   5.835350
    44  H   10.153206   8.244517   7.844569   5.318604   9.875290
    45  H    8.830255   6.434730   7.048118   4.619652   9.081297
    46  O    6.930577   3.675029   6.241803   4.668510   7.457608
    47  H    6.632031   3.740787   6.091343   4.701164   8.145333
    48  H    7.704491   4.243834   7.168798   5.613781   7.694507
    49  Mg   6.368573   3.296193   5.135077   3.318549   6.002855
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771039   0.000000
    33  H    2.499601   3.098063   0.000000
    34  H    2.499550   2.555341   1.755837   0.000000
    35  H    4.617476   4.340236   2.917610   3.994907   0.000000
    36  H    4.426359   3.262609   3.788809   2.651345   4.216450
    37  H    6.434620   5.133944   5.381409   4.868056   4.248917
    38  H    8.340188   6.764781   8.575175   8.401833   6.958260
    39  H    9.060979   7.677701   9.147834   9.296696   7.146036
    40  H    9.938403   8.403706  10.255007  10.143257   8.515010
    41  H   10.980742   9.490652  10.731744  10.746896   8.519600
    42  H   10.397214   8.774009  10.249231   9.988325   8.359402
    43  H    7.370845   6.032244   6.907849   7.085307   4.722804
    44  H   11.267569   9.822537  10.453647  10.414303   8.115967
    45  H   10.421747   9.212366   9.102583   9.237512   6.641238
    46  O    8.634778   7.929028   6.706017   7.219858   4.296012
    47  H    9.367360   8.746962   7.379384   8.030006   4.884374
    48  H    8.707394   8.024314   6.679390   7.049275   4.597856
    49  Mg   7.386043   6.493892   5.884390   6.383028   3.227464
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554276   0.000000
    38  H    6.664140   5.504171   0.000000
    39  H    7.816788   6.497539   1.783669   0.000000
    40  H    8.425287   7.157035   1.766869   1.768216   0.000000
    41  H    8.827805   6.932569   3.094179   2.538054   2.489950
    42  H    7.834828   6.019721   2.534885   3.094062   2.490922
    43  H    5.536947   3.999778   2.655664   2.749340   4.006732
    44  H    8.263214   5.877111   4.767481   4.715218   5.005085
    45  H    7.308735   4.807315   5.979068   5.945216   6.763361
    46  O    6.094492   4.266990   7.579059   7.591045   8.839442
    47  H    7.042059   5.238138   8.209265   8.042136   9.358320
    48  H    5.881373   4.135200   8.099869   8.282822   9.431675
    49  Mg   5.167395   3.389547   5.752695   5.764730   7.085634
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760371   0.000000
    43  H    3.847551   3.777440   0.000000
    44  H    2.853392   2.936822   4.220615   0.000000
    45  H    4.932697   4.969425   4.250337   2.552938   0.000000
    46  O    7.646383   7.629654   5.069856   5.927574   3.545978
    47  H    8.009873   8.170652   5.668009   6.247368   3.808008
    48  H    8.274136   8.088440   5.687269   6.393350   3.975011
    49  Mg   6.250756   6.234621   3.159544   5.183341   3.443778
                   46         47         48         49
    46  O    0.000000
    47  H    0.978065   0.000000
    48  H    0.977677   1.605360   0.000000
    49  Mg   2.019951   2.686522   2.711356   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.329234   -3.077005   -1.781034
      2          6           0        3.863798   -3.449391   -0.346398
      3          6           0        2.506525   -2.894051   -0.019394
      4          6           0        2.104163   -1.832464    0.774122
      5          7           0        1.320038   -3.377001   -0.591485
      6          6           0        0.266972   -2.627699   -0.157699
      7          7           0        0.705277   -1.663365    0.680165
      8          6           0        3.129087    3.806679   -2.126682
      9          6           0        3.154492    3.859769   -0.574469
     10          6           0        1.968158    3.180058    0.052907
     11          6           0        1.739915    1.857998    0.395921
     12          7           0        0.767630    3.836387    0.360371
     13          6           0       -0.128131    2.938923    0.863282
     14          7           0        0.430343    1.709361    0.902798
     15          6           0       -4.130309    0.000444   -3.227734
     16          6           0       -4.920928   -0.225386   -1.921551
     17          6           0       -4.038466   -0.275379   -0.703211
     18          6           0       -2.676140   -0.089251   -0.536000
     19          7           0       -4.519130   -0.545575    0.588350
     20          6           0       -3.483077   -0.521791    1.475305
     21          7           0       -2.332023   -0.244990    0.826631
     22          1           0        5.327339   -3.487975   -1.965333
     23          1           0        4.380258   -1.989970   -1.912021
     24          1           0        3.658246   -3.484120   -2.548026
     25          1           0        4.582126   -3.061552    0.383773
     26          1           0        3.862074   -4.541649   -0.230584
     27          1           0        2.721094   -1.209988    1.403296
     28          1           0        1.258059   -4.166741   -1.225236
     29          1           0       -0.757159   -2.796256   -0.450935
     30          1           0        3.131044    2.771276   -2.486682
     31          1           0        4.015275    4.308184   -2.529889
     32          1           0        2.244243    4.310363   -2.534410
     33          1           0        4.068460    3.376954   -0.210841
     34          1           0        3.204265    4.905075   -0.242153
     35          1           0        2.417370    1.025776    0.297402
     36          1           0        0.597115    4.828548    0.233814
     37          1           0       -1.129142    3.196234    1.171851
     38          1           0       -3.590882    0.955525   -3.211637
     39          1           0       -3.411241   -0.808181   -3.407964
     40          1           0       -4.818793    0.026320   -4.078032
     41          1           0       -5.490329   -1.163135   -1.996186
     42          1           0       -5.662210    0.577812   -1.800051
     43          1           0       -1.943764    0.151006   -1.290100
     44          1           0       -5.489000   -0.729466    0.824057
     45          1           0       -3.593089   -0.700581    2.533496
     46          8           0       -0.191468   -0.289796    3.446838
     47          1           0       -0.066120   -1.148738    3.897524
     48          1           0       -0.118576    0.444378    4.088342
     49         12           0       -0.381802   -0.098597    1.444985
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2030981      0.1559733      0.1181243
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.6272587860 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12307 LenP2D=   47578.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001750    0.000024   -0.000357 Ang=  -0.20 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400877322     A.U. after    9 cycles
            NFock=  9  Conv=0.68D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12307 LenP2D=   47578.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000069327    0.000006314   -0.000028509
      3        6          -0.000148565    0.000124448   -0.000087863
      4        6          -0.000088645   -0.000147360   -0.000007914
      5        7           0.000149884    0.000071229    0.000053732
      6        6           0.000007709   -0.000199423    0.000149015
      7        7           0.000022758    0.000208372   -0.000146788
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000021992   -0.000024505   -0.000050990
     10        6          -0.000065185   -0.000115522    0.000229345
     11        6          -0.000127394    0.000062494   -0.000282016
     12        7           0.000201376   -0.000071465   -0.000040883
     13        6          -0.000038439    0.000381521   -0.000011930
     14        7           0.000095238   -0.000382723    0.000066908
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000004269   -0.000003094    0.000028772
     17        6          -0.000028889    0.000099229    0.000035874
     18        6           0.000059986   -0.000095654    0.000015671
     19        7          -0.000062698   -0.000039611   -0.000049638
     20        6           0.000138023    0.000121032   -0.000016174
     21        7          -0.000171567   -0.000056372   -0.000019277
     22        1          -0.000012114    0.000007792   -0.000013154
     23        1          -0.000009557    0.000083671    0.000010923
     24        1           0.000059259   -0.000017930    0.000030824
     25        1          -0.000068907   -0.000002399   -0.000033849
     26        1           0.000016160   -0.000072061   -0.000001019
     27        1          -0.000023876    0.000061465   -0.000014756
     28        1           0.000019941   -0.000028565    0.000025680
     29        1           0.000060050   -0.000050145   -0.000052358
     30        1          -0.000001310   -0.000053105    0.000026429
     31        1          -0.000016402    0.000004083    0.000002773
     32        1           0.000046786    0.000023548    0.000012175
     33        1          -0.000043635   -0.000041445    0.000008731
     34        1          -0.000032972    0.000039316   -0.000052806
     35        1          -0.000066269   -0.000048788    0.000084441
     36        1           0.000035276    0.000061245   -0.000010886
     37        1           0.000063286   -0.000002418   -0.000081997
     38        1           0.000002785   -0.000004110    0.000004697
     39        1           0.000002780   -0.000001484    0.000009721
     40        1           0.000003706   -0.000003544    0.000008880
     41        1          -0.000007393   -0.000010603    0.000001156
     42        1           0.000010399   -0.000010322   -0.000011902
     43        1           0.000005353    0.000030044    0.000008379
     44        1           0.000005530   -0.000014642    0.000006008
     45        1          -0.000001336   -0.000006812   -0.000000915
     46        8           0.000171100   -0.000088374    0.000366802
     47        1          -0.000092005   -0.000005730   -0.000188207
     48        1          -0.000024232    0.000016079   -0.000042072
     49       12          -0.000103420    0.000179242    0.000049094
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000382723 RMS     0.000091005

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000288332 RMS     0.000044734
 Search for a local minimum.
 Step number  26 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26
 DE= -6.33D-06 DEPred=-4.14D-06 R= 1.53D+00
 TightC=F SS=  1.41D+00  RLast= 7.05D-02 DXNew= 3.4847D+00 2.1153D-01
 Trust test= 1.53D+00 RLast= 7.05D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00053   0.00118   0.00222   0.00229   0.00231
     Eigenvalues ---    0.00234   0.00262   0.00617   0.00882   0.00971
     Eigenvalues ---    0.01413   0.01441   0.01483   0.01643   0.01802
     Eigenvalues ---    0.01828   0.01858   0.01867   0.01939   0.01988
     Eigenvalues ---    0.02025   0.02136   0.02211   0.02280   0.02331
     Eigenvalues ---    0.02537   0.02742   0.03460   0.03545   0.03717
     Eigenvalues ---    0.03997   0.04043   0.04291   0.05127   0.05306
     Eigenvalues ---    0.05311   0.05351   0.05359   0.05368   0.05525
     Eigenvalues ---    0.05552   0.05568   0.05597   0.05900   0.06798
     Eigenvalues ---    0.07924   0.09274   0.09442   0.09446   0.09490
     Eigenvalues ---    0.09870   0.12141   0.12416   0.12841   0.12887
     Eigenvalues ---    0.12909   0.13472   0.15919   0.15986   0.15995
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16007   0.16017   0.16033   0.16063   0.16134
     Eigenvalues ---    0.16209   0.17402   0.17478   0.19666   0.22037
     Eigenvalues ---    0.22276   0.22759   0.22783   0.23050   0.23297
     Eigenvalues ---    0.23568   0.23764   0.24483   0.24886   0.25130
     Eigenvalues ---    0.26273   0.27415   0.27811   0.28020   0.31820
     Eigenvalues ---    0.31937   0.32211   0.33710   0.33718   0.33771
     Eigenvalues ---    0.33808   0.33881   0.33971   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34111   0.34131   0.34223   0.34239
     Eigenvalues ---    0.34314   0.34749   0.35752   0.36146   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37282   0.39315   0.39334
     Eigenvalues ---    0.40334   0.42775   0.43024   0.43253   0.45410
     Eigenvalues ---    0.45422   0.45520   0.45578   0.45622   0.46909
     Eigenvalues ---    0.49491   0.49525   0.50204   0.51313   0.53345
     Eigenvalues ---    0.54371   0.54916   0.618801000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-1.10310234D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52775   -0.20062   -0.53991    0.09124    0.12154
 Iteration  1 RMS(Cart)=  0.00943072 RMS(Int)=  0.00002456
 Iteration  2 RMS(Cart)=  0.00003978 RMS(Int)=  0.00000217
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000217
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00004   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00003   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00004   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644  -0.00001   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292  -0.00004   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00000   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823  -0.00001   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00004   0.00000   0.00000   0.00000   4.60240
    R1        2.93576   0.00008   0.00015   0.00008   0.00023   2.93599
    R2        2.06929   0.00000   0.00001  -0.00001   0.00000   2.06930
    R3        2.07130   0.00008   0.00006   0.00004   0.00010   2.07140
    R4        2.07375   0.00007   0.00004   0.00000   0.00004   2.07379
    R5        2.83932   0.00000   0.00000  -0.00001  -0.00001   2.83932
    R6        2.06972   0.00007   0.00006   0.00002   0.00007   2.06979
    R7        2.07564   0.00007   0.00003   0.00001   0.00005   2.07569
    R8        2.61748  -0.00002   0.00012  -0.00006   0.00006   2.61754
    R9        2.65120   0.00016  -0.00026   0.00014  -0.00013   2.65107
   R10        2.66867   0.00011  -0.00012   0.00003  -0.00008   2.66858
   R11        2.03875   0.00006   0.00002   0.00001   0.00003   2.03878
   R12        2.57625  -0.00008   0.00017  -0.00008   0.00009   2.57634
   R13        1.91709   0.00004   0.00003   0.00002   0.00004   1.91713
   R14        2.55223   0.00020   0.00011   0.00009   0.00020   2.55242
   R15        2.03814   0.00006   0.00004   0.00001   0.00005   2.03819
   R16        3.87978  -0.00005   0.00020   0.00011   0.00031   3.88010
   R17        2.93536   0.00006   0.00002   0.00007   0.00009   2.93545
   R18        2.07153   0.00006   0.00006  -0.00001   0.00005   2.07158
   R19        2.06959   0.00001  -0.00002   0.00002   0.00000   2.06958
   R20        2.07258   0.00005   0.00011   0.00002   0.00013   2.07271
   R21        2.84276  -0.00002  -0.00008  -0.00013  -0.00021   2.84256
   R22        2.07067   0.00006   0.00002  -0.00002   0.00000   2.07067
   R23        2.07490   0.00006   0.00008   0.00002   0.00010   2.07500
   R24        2.61684  -0.00001  -0.00003  -0.00011  -0.00014   2.61670
   R25        2.65005   0.00021   0.00004   0.00016   0.00020   2.65024
   R26        2.66846   0.00004   0.00011   0.00000   0.00011   2.66857
   R27        2.03639   0.00010   0.00005   0.00001   0.00006   2.03645
   R28        2.57776  -0.00011   0.00009  -0.00012  -0.00003   2.57773
   R29        1.91737   0.00007   0.00002   0.00002   0.00004   1.91741
   R30        2.55307   0.00029  -0.00003   0.00014   0.00011   2.55318
   R31        2.03832   0.00009   0.00006   0.00003   0.00009   2.03841
   R32        3.88303  -0.00016  -0.00017  -0.00052  -0.00068   3.88235
   R33        2.91667  -0.00002  -0.00004  -0.00002  -0.00006   2.91661
   R34        2.07304   0.00000   0.00002  -0.00002   0.00001   2.07305
   R35        2.07304   0.00000   0.00001   0.00000   0.00001   2.07304
   R36        2.06809   0.00001  -0.00002   0.00002   0.00000   2.06809
   R37        2.84439   0.00000   0.00000   0.00000   0.00000   2.84440
   R38        2.07798   0.00001   0.00001   0.00000   0.00001   2.07799
   R39        2.07817   0.00000   0.00000   0.00001   0.00000   2.07818
   R40        2.61748  -0.00003   0.00004  -0.00002   0.00002   2.61750
   R41        2.65382   0.00002  -0.00008   0.00005  -0.00003   2.65379
   R42        2.67210   0.00005   0.00003   0.00000   0.00003   2.67213
   R43        2.03772   0.00001   0.00001   0.00000   0.00001   2.03773
   R44        2.57770  -0.00006  -0.00001  -0.00003  -0.00005   2.57765
   R45        1.91788   0.00001   0.00001   0.00000   0.00001   1.91789
   R46        2.55101   0.00006   0.00005   0.00004   0.00009   2.55110
   R47        2.03866   0.00000   0.00000   0.00000   0.00000   2.03866
   R48        3.87608  -0.00005   0.00010  -0.00002   0.00008   3.87617
   R49        1.84827   0.00010   0.00006   0.00006   0.00012   1.84839
   R50        1.84754   0.00004   0.00013   0.00002   0.00015   1.84769
   R51        3.81715  -0.00013  -0.00347  -0.00013  -0.00360   3.81356
    A1        1.91616  -0.00002  -0.00002  -0.00003  -0.00005   1.91611
    A2        1.94124   0.00001   0.00000  -0.00005  -0.00004   1.94119
    A3        1.95338  -0.00001  -0.00008  -0.00007  -0.00014   1.95324
    A4        1.88564   0.00000   0.00000   0.00001   0.00000   1.88564
    A5        1.87597   0.00002   0.00005   0.00015   0.00020   1.87617
    A6        1.88900   0.00000   0.00005   0.00000   0.00005   1.88905
    A7        1.96386  -0.00002  -0.00027  -0.00006  -0.00033   1.96354
    A8        1.91163   0.00000   0.00002  -0.00003  -0.00001   1.91162
    A9        1.91368   0.00002  -0.00004   0.00001  -0.00002   1.91366
   A10        1.89282   0.00003  -0.00006   0.00020   0.00014   1.89296
   A11        1.92110  -0.00001   0.00034  -0.00012   0.00022   1.92132
   A12        1.85758  -0.00001   0.00002   0.00000   0.00003   1.85761
   A13        2.30551   0.00007  -0.00071   0.00025  -0.00046   2.30505
   A14        2.15074  -0.00010   0.00060  -0.00023   0.00036   2.15110
   A15        1.82531   0.00002   0.00005  -0.00002   0.00003   1.82534
   A16        1.91921  -0.00002  -0.00002   0.00004   0.00003   1.91924
   A17        2.22711   0.00003  -0.00010   0.00003  -0.00007   2.22703
   A18        2.13668  -0.00001   0.00012  -0.00007   0.00005   2.13673
   A19        1.91167   0.00002   0.00002  -0.00001   0.00001   1.91168
   A20        2.18265   0.00000   0.00017  -0.00005   0.00012   2.18277
   A21        2.18885  -0.00002  -0.00020   0.00006  -0.00014   2.18871
   A22        1.91682  -0.00002  -0.00008   0.00003  -0.00005   1.91677
   A23        2.16647   0.00002  -0.00014   0.00008  -0.00006   2.16641
   A24        2.19990   0.00000   0.00022  -0.00011   0.00011   2.20000
   A25        1.85173   0.00000   0.00002  -0.00005  -0.00004   1.85169
   A26        2.20306   0.00003   0.00108   0.00046   0.00154   2.20460
   A27        2.21862  -0.00003  -0.00108  -0.00056  -0.00164   2.21699
   A28        1.93952   0.00000   0.00002  -0.00004  -0.00003   1.93949
   A29        1.91667  -0.00001  -0.00002  -0.00001  -0.00003   1.91664
   A30        1.94872   0.00001   0.00011   0.00011   0.00022   1.94894
   A31        1.88617   0.00000   0.00006   0.00004   0.00010   1.88626
   A32        1.88928   0.00000  -0.00007   0.00001  -0.00005   1.88923
   A33        1.88142   0.00000  -0.00011  -0.00010  -0.00021   1.88121
   A34        1.96970   0.00000   0.00006   0.00000   0.00006   1.96976
   A35        1.90731   0.00001   0.00012  -0.00002   0.00009   1.90740
   A36        1.91317   0.00001   0.00004   0.00011   0.00015   1.91331
   A37        1.89684   0.00000  -0.00030  -0.00030  -0.00060   1.89624
   A38        1.91738  -0.00001   0.00007   0.00019   0.00026   1.91764
   A39        1.85588  -0.00001   0.00001   0.00002   0.00003   1.85591
   A40        2.29784  -0.00002  -0.00021   0.00001  -0.00019   2.29764
   A41        2.15927  -0.00001   0.00013   0.00005   0.00019   2.15945
   A42        1.82494   0.00003   0.00006  -0.00005   0.00002   1.82495
   A43        1.92012  -0.00001  -0.00003   0.00011   0.00008   1.92020
   A44        2.22818  -0.00004  -0.00014  -0.00024  -0.00038   2.22779
   A45        2.13477   0.00005   0.00017   0.00012   0.00029   2.13506
   A46        1.91249   0.00001  -0.00006  -0.00001  -0.00008   1.91241
   A47        2.18240   0.00002   0.00015   0.00005   0.00020   2.18260
   A48        2.18827  -0.00003  -0.00009  -0.00003  -0.00012   2.18815
   A49        1.91570  -0.00003   0.00003   0.00005   0.00009   1.91579
   A50        2.16269   0.00004  -0.00008   0.00012   0.00004   2.16274
   A51        2.20478  -0.00001   0.00005  -0.00018  -0.00013   2.20466
   A52        1.85153   0.00000   0.00000  -0.00010  -0.00011   1.85142
   A53        2.15781  -0.00002   0.00010   0.00006   0.00017   2.15797
   A54        2.27195   0.00002  -0.00029   0.00004  -0.00026   2.27169
   A55        1.94642   0.00001   0.00001   0.00001   0.00002   1.94645
   A56        1.94653   0.00001   0.00000   0.00001   0.00001   1.94654
   A57        1.91637   0.00000   0.00002   0.00000   0.00002   1.91639
   A58        1.89848   0.00000  -0.00004   0.00001  -0.00003   1.89845
   A59        1.87566   0.00000   0.00003  -0.00001   0.00003   1.87569
   A60        1.87774  -0.00001  -0.00002  -0.00002  -0.00005   1.87769
   A61        1.97093   0.00001   0.00000   0.00000   0.00000   1.97093
   A62        1.90984   0.00000  -0.00005   0.00001  -0.00004   1.90980
   A63        1.90914   0.00000   0.00007   0.00001   0.00008   1.90922
   A64        1.90731  -0.00001  -0.00005  -0.00002  -0.00007   1.90724
   A65        1.90712  -0.00001   0.00003   0.00001   0.00004   1.90716
   A66        1.85595   0.00000   0.00001  -0.00002  -0.00002   1.85594
   A67        2.30485   0.00003  -0.00004   0.00005   0.00002   2.30487
   A68        2.15334  -0.00003   0.00003  -0.00005  -0.00002   2.15332
   A69        1.82499   0.00000   0.00001  -0.00001   0.00000   1.82499
   A70        1.91866   0.00001   0.00000   0.00003   0.00003   1.91869
   A71        2.23132  -0.00002  -0.00004   0.00002  -0.00002   2.23130
   A72        2.13314   0.00000   0.00004  -0.00005  -0.00001   2.13313
   A73        1.91207   0.00001   0.00003  -0.00002   0.00001   1.91208
   A74        2.18406  -0.00001   0.00003  -0.00002   0.00001   2.18407
   A75        2.18705   0.00000  -0.00005   0.00003  -0.00002   2.18703
   A76        1.91640   0.00002   0.00001   0.00003   0.00004   1.91643
   A77        2.16212  -0.00001  -0.00011   0.00001  -0.00010   2.16202
   A78        2.20467  -0.00001   0.00010  -0.00004   0.00006   2.20473
   A79        1.85265  -0.00004  -0.00004  -0.00003  -0.00007   1.85258
   A80        2.11069   0.00002   0.00032   0.00040   0.00072   2.11141
   A81        2.31923   0.00002  -0.00023  -0.00034  -0.00057   2.31866
   A82        1.92578  -0.00013  -0.00035  -0.00022  -0.00058   1.92519
   A83        2.15540   0.00021  -0.00079  -0.00004  -0.00084   2.15456
   A84        2.19718  -0.00009   0.00163   0.00017   0.00180   2.19897
   A85        1.94231   0.00003   0.00036  -0.00060  -0.00023   1.94207
   A86        1.91424   0.00001   0.00031  -0.00042  -0.00011   1.91413
   A87        1.82053  -0.00002  -0.00230   0.00021  -0.00208   1.81845
   A88        1.93804  -0.00002  -0.00083   0.00011  -0.00072   1.93733
   A89        1.88340   0.00001   0.00206   0.00135   0.00341   1.88681
   A90        1.96233  -0.00001   0.00035  -0.00065  -0.00029   1.96203
    D1        3.12437   0.00001  -0.00025   0.00047   0.00022   3.12458
    D2        1.01770  -0.00001  -0.00001   0.00028   0.00027   1.01797
    D3       -1.01461  -0.00001  -0.00003   0.00028   0.00026  -1.01435
    D4        1.03829   0.00002  -0.00023   0.00051   0.00028   1.03857
    D5       -1.06837   0.00000   0.00001   0.00032   0.00033  -1.06805
    D6       -3.10068   0.00000  -0.00001   0.00033   0.00032  -3.10036
    D7       -1.07710   0.00001  -0.00025   0.00059   0.00034  -1.07676
    D8        3.09942   0.00000  -0.00001   0.00040   0.00039   3.09981
    D9        1.06711   0.00000  -0.00003   0.00041   0.00038   1.06749
   D10       -1.82986   0.00001   0.00318   0.00379   0.00697  -1.82289
   D11        1.24055   0.00001   0.00186   0.00372   0.00558   1.24613
   D12        0.28758   0.00001   0.00299   0.00385   0.00684   0.29441
   D13       -2.92520   0.00001   0.00167   0.00377   0.00545  -2.91976
   D14        2.31329   0.00001   0.00317   0.00390   0.00707   2.32035
   D15       -0.89949   0.00001   0.00185   0.00383   0.00568  -0.89382
   D16        3.07156  -0.00001  -0.00122  -0.00041  -0.00163   3.06994
   D17       -0.09085   0.00002  -0.00113   0.00012  -0.00101  -0.09186
   D18       -0.00851  -0.00001  -0.00010  -0.00034  -0.00044  -0.00895
   D19        3.11226   0.00003  -0.00001   0.00019   0.00018   3.11244
   D20       -3.08236  -0.00003   0.00089  -0.00002   0.00087  -3.08149
   D21        0.06597   0.00001   0.00155   0.00031   0.00186   0.06783
   D22        0.00467  -0.00002  -0.00016  -0.00006  -0.00022   0.00445
   D23       -3.13018   0.00001   0.00051   0.00027   0.00077  -3.12941
   D24        0.00930   0.00004   0.00033   0.00061   0.00093   0.01023
   D25       -2.99059   0.00004   0.00031   0.00174   0.00205  -2.98854
   D26       -3.11275   0.00000   0.00024   0.00012   0.00036  -3.11239
   D27        0.17055   0.00000   0.00022   0.00125   0.00147   0.17202
   D28        0.00102   0.00005   0.00037   0.00045   0.00083   0.00185
   D29       -3.13977   0.00004  -0.00028   0.00048   0.00020  -3.13957
   D30        3.13585   0.00002  -0.00029   0.00012  -0.00017   3.13568
   D31       -0.00495   0.00000  -0.00094   0.00015  -0.00079  -0.00574
   D32       -0.00619  -0.00005  -0.00042  -0.00064  -0.00106  -0.00726
   D33        2.99203  -0.00005  -0.00017  -0.00168  -0.00185   2.99018
   D34        3.13458  -0.00004   0.00024  -0.00066  -0.00042   3.13416
   D35       -0.15038  -0.00003   0.00050  -0.00170  -0.00121  -0.15159
   D36        0.87270   0.00000  -0.00079   0.00041  -0.00038   0.87232
   D37        3.02414   0.00001  -0.00137  -0.00015  -0.00153   3.02261
   D38       -1.15369  -0.00001  -0.00210  -0.00101  -0.00311  -1.15680
   D39       -2.09788   0.00000  -0.00096   0.00171   0.00075  -2.09713
   D40        0.05355   0.00000  -0.00154   0.00115  -0.00039   0.05316
   D41        2.15891  -0.00001  -0.00226   0.00029  -0.00197   2.15694
   D42       -1.04905   0.00000   0.00021   0.00058   0.00078  -1.04827
   D43        1.06356  -0.00001  -0.00005   0.00017   0.00012   1.06368
   D44        3.09104   0.00000   0.00005   0.00025   0.00030   3.09134
   D45       -3.13502   0.00000   0.00013   0.00057   0.00070  -3.13432
   D46       -1.02242   0.00000  -0.00012   0.00017   0.00004  -1.02237
   D47        1.00507   0.00000  -0.00002   0.00024   0.00021   1.00528
   D48        1.06226   0.00000   0.00021   0.00064   0.00084   1.06310
   D49       -3.10832   0.00000  -0.00005   0.00023   0.00019  -3.10813
   D50       -1.08083   0.00000   0.00005   0.00031   0.00036  -1.08047
   D51        1.50399   0.00005   0.00945   0.01036   0.01981   1.52380
   D52       -1.57795   0.00002   0.00978   0.00984   0.01962  -1.55833
   D53       -0.61456   0.00004   0.00948   0.01060   0.02007  -0.59448
   D54        2.58668   0.00001   0.00980   0.01008   0.01988   2.60656
   D55       -2.63845   0.00005   0.00959   0.01064   0.02024  -2.61821
   D56        0.56279   0.00002   0.00992   0.01012   0.02004   0.58283
   D57       -3.09135   0.00002   0.00032   0.00040   0.00072  -3.09062
   D58        0.03407  -0.00004   0.00057  -0.00053   0.00004   0.03411
   D59       -0.00100   0.00004   0.00004   0.00085   0.00090  -0.00011
   D60        3.12442  -0.00002   0.00029  -0.00009   0.00021   3.12462
   D61        3.09605   0.00002   0.00001  -0.00061  -0.00060   3.09545
   D62       -0.05334   0.00000  -0.00071  -0.00007  -0.00079  -0.05413
   D63        0.00048  -0.00001   0.00028  -0.00101  -0.00074  -0.00025
   D64        3.13428  -0.00002  -0.00045  -0.00047  -0.00093   3.13335
   D65        0.00116  -0.00007  -0.00035  -0.00039  -0.00074   0.00043
   D66        3.08255  -0.00004  -0.00350  -0.00032  -0.00382   3.07873
   D67       -3.12528  -0.00001  -0.00058   0.00049  -0.00008  -3.12537
   D68       -0.04390   0.00002  -0.00373   0.00056  -0.00317  -0.04706
   D69        0.00023  -0.00004  -0.00051   0.00082   0.00031   0.00054
   D70       -3.13647  -0.00001  -0.00109   0.00020  -0.00089  -3.13736
   D71       -3.13353  -0.00002   0.00022   0.00028   0.00049  -3.13304
   D72        0.01295   0.00000  -0.00036  -0.00034  -0.00070   0.01225
   D73       -0.00084   0.00006   0.00052  -0.00026   0.00025  -0.00058
   D74       -3.07682   0.00004   0.00394  -0.00034   0.00359  -3.07322
   D75        3.13572   0.00004   0.00112   0.00037   0.00149   3.13720
   D76        0.05974   0.00001   0.00454   0.00029   0.00483   0.06456
   D77       -0.27991  -0.00001  -0.00560  -0.00281  -0.00842  -0.28832
   D78       -2.41768  -0.00004  -0.00567  -0.00193  -0.00761  -2.42529
   D79        1.70751  -0.00001  -0.00699  -0.00211  -0.00909   1.69842
   D80        2.78595   0.00002  -0.00955  -0.00273  -0.01228   2.77367
   D81        0.64818  -0.00001  -0.00962  -0.00184  -0.01147   0.63670
   D82       -1.50981   0.00002  -0.01094  -0.00202  -0.01296  -1.52277
   D83       -1.06629   0.00000   0.00005  -0.00009  -0.00004  -1.06633
   D84        3.08830   0.00000   0.00015  -0.00008   0.00008   3.08838
   D85        1.06156   0.00000   0.00013  -0.00006   0.00007   1.06163
   D86        1.06014   0.00000   0.00001  -0.00007  -0.00006   1.06007
   D87       -1.06846   0.00000   0.00011  -0.00005   0.00006  -1.06841
   D88       -3.09520   0.00000   0.00009  -0.00004   0.00005  -3.09515
   D89        3.13985   0.00000  -0.00001  -0.00009  -0.00010   3.13975
   D90        1.01125   0.00000   0.00009  -0.00008   0.00001   1.01126
   D91       -1.01549   0.00000   0.00007  -0.00007   0.00001  -1.01548
   D92        0.06726  -0.00002  -0.00247  -0.00069  -0.00315   0.06411
   D93       -3.07682   0.00000  -0.00211  -0.00021  -0.00232  -3.07914
   D94        2.19728  -0.00002  -0.00257  -0.00068  -0.00325   2.19403
   D95       -0.94680   0.00000  -0.00221  -0.00021  -0.00242  -0.94922
   D96       -2.06172  -0.00002  -0.00257  -0.00072  -0.00329  -2.06501
   D97        1.07738  -0.00001  -0.00221  -0.00024  -0.00245   1.07493
   D98        3.14150   0.00001   0.00029   0.00034   0.00062  -3.14106
   D99        0.01206   0.00002   0.00012   0.00007   0.00019   0.01225
   D100       0.00206   0.00000  -0.00002  -0.00007  -0.00010   0.00196
   D101      -3.12738   0.00000  -0.00019  -0.00034  -0.00053  -3.12791
   D102       3.14145   0.00001  -0.00031   0.00054   0.00023  -3.14151
   D103      -0.00084   0.00000  -0.00021  -0.00012  -0.00033  -0.00117
   D104      -0.00206   0.00002  -0.00003   0.00090   0.00087  -0.00119
   D105       3.13884   0.00001   0.00007   0.00025   0.00031   3.13915
   D106      -0.00133  -0.00001   0.00007  -0.00077  -0.00070  -0.00203
   D107       3.10724   0.00000   0.00159  -0.00022   0.00137   3.10861
   D108       3.12892  -0.00002   0.00023  -0.00052  -0.00030   3.12862
   D109      -0.04570  -0.00001   0.00174   0.00004   0.00178  -0.04392
   D110       0.00132  -0.00003   0.00008  -0.00145  -0.00136  -0.00004
   D111      -3.14061   0.00000   0.00058  -0.00053   0.00005  -3.14056
   D112      -3.13958  -0.00002  -0.00002  -0.00079  -0.00081  -3.14038
   D113       0.00168   0.00000   0.00048   0.00013   0.00060   0.00229
   D114       0.00000   0.00003  -0.00010   0.00134   0.00125   0.00124
   D115      -3.10293   0.00001  -0.00189   0.00067  -0.00122  -3.10415
   D116      -3.14126   0.00000  -0.00060   0.00040  -0.00020  -3.14146
   D117       0.03900  -0.00001  -0.00239  -0.00028  -0.00267   0.03633
   D118      -1.16439   0.00000  -0.00084  -0.00161  -0.00246  -1.16685
   D119       0.98956   0.00004  -0.00073  -0.00260  -0.00332   0.98624
   D120       3.10172   0.00002   0.00158  -0.00123   0.00036   3.10208
   D121       1.93390   0.00001   0.00116  -0.00087   0.00028   1.93419
   D122      -2.19533   0.00005   0.00127  -0.00185  -0.00058  -2.19591
   D123      -0.08317   0.00003   0.00358  -0.00048   0.00310  -0.08007
   D124      -0.51832   0.00002   0.00470   0.00284   0.00754  -0.51078
   D125      -2.58541  -0.00001   0.00448   0.00279   0.00728  -2.57813
   D126       1.55457   0.00002   0.00386   0.00213   0.00598   1.56056
   D127       2.50745   0.00001   0.01029   0.00173   0.01201   2.51947
   D128       0.44037  -0.00002   0.01007   0.00168   0.01175   0.45212
   D129      -1.70284   0.00001   0.00944   0.00102   0.01046  -1.69238
         Item               Value     Threshold  Converged?
 Maximum Force            0.000288     0.000450     YES
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.044364     0.001800     NO 
 RMS     Displacement     0.009438     0.001200     NO 
 Predicted change in Energy=-3.072522D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.248985   -3.128570    1.604542
      3          6           0       -1.990369   -2.632360    0.950957
      4          6           0       -1.759823   -1.632598    0.020393
      5          7           0       -0.713114   -3.111064    1.278916
      6          6           0        0.227569   -2.418552    0.575893
      7          7           0       -0.372739   -1.495316   -0.206165
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.414448    4.156261    1.192496
     10          6           0       -1.401526    3.408826    0.369088
     11          6           0       -1.276082    2.064222    0.062987
     12          7           0       -0.281979    4.011206   -0.223040
     13          6           0        0.469811    3.061385   -0.850223
     14          7           0       -0.106810    1.848921   -0.698986
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.707422   -0.051412    1.006707
     17          6           0        4.578134   -0.152474    0.016712
     18          6           0        3.214819    0.059351    0.139453
     19          7           0        4.759536   -0.515074   -1.327812
     20          6           0        3.554323   -0.517560   -1.966598
     21          7           0        2.577481   -0.171243   -1.101557
     22          1           0       -4.321935   -3.019439    3.502320
     23          1           0       -3.393546   -1.553716    3.136618
     24          1           0       -2.565553   -3.020008    3.704980
     25          1           0       -4.105700   -2.771919    1.022744
     26          1           0       -3.284793   -4.225838    1.569617
     27          1           0       -2.492630   -1.033429   -0.497264
     28          1           0       -0.522621   -3.862278    1.933597
     29          1           0        1.288948   -2.596539    0.647314
     30          1           0       -1.974576    3.200285    3.125042
     31          1           0       -2.817697    4.755597    3.252581
     32          1           0       -1.089732    4.719430    2.866422
     33          1           0       -3.389290    3.669969    1.074717
     34          1           0       -2.529900    5.177333    0.805481
     35          1           0       -1.932671    1.259647    0.350850
     36          1           0       -0.070327    5.003114   -0.194043
     37          1           0        1.386490    3.271430   -1.378549
     38          1           0        4.710942    1.247067    2.472602
     39          1           0        4.552904   -0.494686    2.822949
     40          1           0        6.085424    0.338844    3.111215
     41          1           0        6.265379   -0.998887    1.018910
     42          1           0        6.415677    0.720378    0.671880
     43          1           0        2.669258    0.365044    1.017911
     44          1           0        5.651403   -0.739409   -1.757091
     45          1           0        3.426791   -0.764391   -3.009023
     46          8           0       -0.084560   -0.320060   -3.181990
     47          1           0       -0.321659   -1.201483   -3.533574
     48          1           0       -0.278647    0.372767   -3.844053
     49         12           0        0.541297   -0.009268   -1.288785
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553658   0.000000
     3  C    2.541299   1.502502   0.000000
     4  C    3.606348   2.639140   1.385144   0.000000
     5  N    3.252386   2.556751   1.402888   2.205752   0.000000
     6  C    4.398570   3.694411   2.259566   2.208174   1.363341
     7  N    4.601037   3.770804   2.290966   1.412154   2.220802
     8  C    6.996065   7.515397   7.061298   6.433051   7.574567
     9  C    7.126514   7.344045   6.806141   5.942496   7.464316
    10  C    6.924182   6.904853   6.097641   5.066155   6.618962
    11  C    5.977273   5.764878   4.832864   3.728579   5.345933
    12  N    8.053151   7.944783   6.959442   5.839161   7.291671
    13  C    7.928812   7.626982   6.458751   5.269034   6.635636
    14  N    6.724149   6.320990   5.133418   3.920578   5.374118
    15  C    9.117429   9.172862   7.922611   7.635392   6.936436
    16  C    9.678947   9.489127   8.119137   7.696280   7.117503
    17  C    8.887378   8.523035   7.082928   6.508493   6.192230
    18  C    7.713626   7.354596   5.915897   5.255848   5.174801
    19  N    9.500669   8.919947   7.432153   6.750449   6.594247
    20  C    8.837918   8.115134   6.612724   5.782006   5.955724
    21  N    7.689435   7.072231   5.579889   4.712381   5.013702
    22  H    1.095026   2.182817   3.477856   4.539995   4.239753
    23  H    1.096139   2.201889   2.812381   3.519393   3.614014
    24  H    1.097402   2.211493   2.840026   4.018742   3.053786
    25  H    2.179706   1.095285   2.121145   2.793904   3.419105
    26  H    2.183525   1.098407   2.144166   3.383862   2.817936
    27  H    4.021108   3.062560   2.214992   1.078878   3.261603
    28  H    3.311732   2.842475   2.152339   3.187866   1.014503
    29  H    5.266765   4.668209   3.293539   3.258407   2.161460
    30  H    6.016099   6.632529   6.224680   5.748194   6.695715
    31  H    7.427472   8.066110   7.782278   7.237069   8.379079
    32  H    7.719418   8.236856   7.650422   6.992651   7.998665
    33  H    6.627438   6.820596   6.456907   5.646590   7.292875
    34  H    8.192819   8.375177   7.829658   6.898155   8.498374
    35  H    4.980291   4.749828   3.938422   2.916189   4.631602
    36  H    8.956313   8.914205   7.956007   6.850770   8.271799
    37  H    8.811493   8.446683   7.189194   5.992146   7.225419
    38  H    9.003771   9.124700   7.891319   7.495105   7.059644
    39  H    8.227940   8.324141   7.133612   6.999978   6.079508
    40  H    9.929610  10.070958   8.872045   8.659542   7.840874
    41  H   10.003275   9.767375   8.416069   8.111874   7.295770
    42  H   10.637839  10.444612   9.054299   8.532276   8.115916
    43  H    7.068151   6.897468   5.540851   4.960078   4.857148
    44  H   10.423185   9.809464   8.325471   7.673560   7.439702
    45  H    9.325440   8.452236   6.965369   6.068946   6.405631
    46  O    7.447693   6.388443   5.104908   3.845064   5.299478
    47  H    7.426740   6.219576   4.994299   3.858089   5.192282
    48  H    8.164274   7.125269   5.912098   4.598838   6.210527
    49  Mg   6.436087   5.698037   4.278597   3.105528   4.217556
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350684   0.000000
     8  C    7.321319   6.616875   0.000000
     9  C    7.112568   6.169697   1.553375   0.000000
    10  C    6.054342   5.043801   2.547750   1.504218   0.000000
    11  C    4.755976   3.682226   3.485400   2.635962   1.384700
    12  N    6.499209   5.507296   3.420343   2.563632   1.402449
    13  C    5.667645   4.678486   4.500446   3.700054   2.260384
    14  N    4.466369   3.390798   4.570089   3.771832   2.291370
    15  C    5.977305   6.440586   8.270343   8.657940   7.615429
    16  C    5.984793   6.365868   9.007351   9.148978   7.932020
    17  C    4.937125   5.134592   8.372646   8.297220   6.968741
    18  C    3.905656   3.925177   7.172987   7.041465   5.708096
    19  N    5.271247   5.344082   9.211754   8.924089   7.499010
    20  C    4.598404   4.413269   8.688086   8.212838   6.740355
    21  N    3.658732   3.355397   7.417264   6.993520   5.550873
    22  H    5.442704   5.627784   7.620078   7.775890   7.724540
    23  H    4.518598   4.505872   5.933722   6.110817   6.021145
    24  H    4.237271   4.736050   7.316419   7.604883   7.335737
    25  H    4.370557   4.132182   7.468862   7.133641   6.778011
    26  H    4.073138   4.369120   8.599528   8.435597   7.954624
    27  H    3.235694   2.189067   6.156618   5.458415   4.655610
    28  H    2.119077   3.194300   8.249041   8.271953   7.489266
    29  H    1.078566   2.168483   7.851552   7.720924   6.586385
    30  H    6.551255   5.975910   1.096232   2.200480   2.822615
    31  H    8.240553   7.550805   1.095175   2.183063   3.483369
    32  H    7.611346   6.969788   1.096830   2.207727   2.837529
    33  H    7.099337   6.117223   2.176696   1.095750   2.125397
    34  H    8.084171   7.085268   2.182751   1.098042   2.142728
    35  H    4.271584   3.214572   3.772287   3.054645   2.213915
    36  H    7.467441   6.505474   3.593611   2.852114   2.151967
    37  H    6.126895   5.214522   5.412960   4.673364   3.293349
    38  H    6.093841   6.367124   7.380977   7.802132   6.816175
    39  H    5.240138   5.868454   8.104376   8.534265   7.530875
    40  H    6.953097   7.488459   9.014622   9.513252   8.543913
    41  H    6.218268   6.768445   9.951116  10.096786   8.867448
    42  H    6.939364   7.194640   9.374616   9.489333   8.272127
    43  H    3.729025   3.770019   6.311715   6.344121   5.124145
    44  H    6.138429   6.266343  10.178594   9.885627   8.454129
    45  H    5.081623   4.777728   9.342473   8.716975   7.220805
    46  O    4.315412   3.212446   7.678585   6.678470   5.314992
    47  H    4.320952   3.340748   8.432492   7.444523   6.136109
    48  H    5.252013   4.090577   7.789070   6.651564   5.313104
    49  Mg   3.062695   2.053258   6.356055   5.678452   4.266904
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204722   0.000000
    13  C    2.208264   1.364076   0.000000
    14  N    1.412145   2.220965   1.351087   0.000000
    15  C    7.148353   7.165039   6.415745   6.382266   0.000000
    16  C    7.357707   7.340985   6.369479   6.350271   1.543404
    17  C    6.260010   6.404249   5.287607   5.144560   2.541182
    18  C    4.918694   5.289249   4.186495   3.865069   3.060647
    19  N    6.709380   6.864736   5.605434   5.446578   3.874525
    20  C    5.841030   6.186027   4.854829   4.539931   4.776006
    21  N    4.604716   5.142099   3.867212   3.383569   4.442045
    22  H    6.851996   8.923537   8.881547   7.688899  10.158550
    23  H    5.198109   7.206768   7.219390   6.090355   8.840790
    24  H    6.385628   8.371501   8.182093   7.010478   8.556661
    25  H    5.684728   7.885658   7.646617   6.348830   9.919641
    26  H    6.772718   8.948709   8.547297   7.221414   9.669132
    27  H    3.374806   5.514573   5.066374   3.747101   8.361316
    28  H    6.260215   8.167052   7.528060   6.302474   7.103532
    29  H    5.351963   6.847453   5.909797   4.850028   5.193702
    30  H    3.339868   3.838246   4.668731   4.465190   7.801505
    31  H    4.448998   4.366226   5.523681   5.604690   9.241959
    32  H    3.865760   3.270906   4.358295   4.681676   7.732702
    33  H    2.840364   3.384671   4.355276   4.151736   9.358451
    34  H    3.437268   2.733287   4.027015   4.383276   9.317131
    35  H    1.077644   3.259634   3.234309   2.187045   7.520752
    36  H    3.187004   1.014652   2.119582   3.194563   7.568637
    37  H    3.259550   2.160152   1.078679   2.171470   6.184245
    38  H    6.505263   6.311593   5.685078   5.799304   1.097009
    39  H    6.938478   7.277170   6.542896   6.293604   1.097007
    40  H    8.152324   8.071388   7.391909   7.425747   1.094387
    41  H    8.195734   8.337347   7.319021   7.187904   2.172569
    42  H    7.831974   7.515918   6.568899   6.759861   2.172213
    43  H    4.400544   4.852242   3.949398   3.585551   2.925219
    44  H    7.691754   7.754139   6.489788   6.401254   4.335477
    45  H    6.289301   6.657552   5.295348   4.965079   5.828532
    46  O    4.199333   5.249211   4.144712   3.297011   7.753973
    47  H    4.950859   6.175219   5.098906   4.169654   8.282898
    48  H    4.372741   5.133224   4.092906   3.478507   8.351598
    49  Mg   3.070752   4.240024   3.102637   2.054452   5.992144
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505190   0.000000
    18  C    2.641490   1.385121   0.000000
    19  N    2.561923   1.404326   2.206576   0.000000
    20  C    3.700497   2.261636   2.209873   1.364035   0.000000
    21  N    3.775669   2.292050   1.414030   2.220535   1.349982
    22  H   10.752919   9.978986   8.808546  10.586554   9.909788
    23  H    9.466840   8.674386   7.433403   9.353216   8.682702
    24  H    9.194311   8.535709   7.457087   9.233668   8.711024
    25  H   10.183260   9.125928   7.898500   9.445151   8.526093
    26  H    9.929886   8.990518   7.915376   9.320734   8.545739
    27  H    8.394471   7.143945   5.845900   7.317951   6.244253
    28  H    7.361743   6.592024   5.706714   7.052782   6.558973
    29  H    5.111727   4.146065   3.319737   4.503177   4.035668
    30  H    8.606624   7.990039   6.760846   8.887073   8.385458
    31  H   10.041361   9.447662   8.254547  10.304097   9.780013
    32  H    8.510040   7.998812   6.905205   8.899751   8.505963
    33  H    9.828707   8.900016   7.584560   9.470485   8.660183
    34  H    9.758777   8.919257   7.722638   9.491592   8.782597
    35  H    7.779463   6.670556   5.289807   7.124126   6.215797
    36  H    7.769968   6.944975   5.945098   7.420472   6.837973
    37  H    5.949889   4.884308   3.995569   5.071255   4.404742
    38  H    2.197241   2.829796   3.015400   4.189349   4.915097
    39  H    2.197303   2.827138   3.049358   4.155951   4.892592
    40  H    2.173508   3.476961   4.141238   4.710850   5.737951
    41  H    1.099625   2.137197   3.346524   2.829972   4.061374
    42  H    1.099724   2.137213   3.311483   2.875398   4.084288
    43  H    3.066595   2.216761   1.078320   3.262865   3.235680
    44  H    2.848695   2.154711   3.189332   1.014906   2.119164
    45  H    4.672870   3.294709   3.261347   2.159824   1.078814
    46  O    7.152930   5.656898   4.697003   5.190498   3.841569
    47  H    7.634569   6.141085   5.252381   5.581674   4.236319
    48  H    7.716400   6.226532   5.307622   5.701141   4.359951
    49  Mg   5.653309   4.245101   3.031879   4.248635   3.129874
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.769825   0.000000
    23  H    7.451612   1.773129   0.000000
    24  H    7.594015   1.768035   1.777251   0.000000
    25  H    7.479377   2.501263   2.541583   3.102900   0.000000
    26  H    7.611909   2.503278   3.099605   2.555603   1.756939
    27  H    5.178277   4.825688   3.779874   4.648728   2.816872
    28  H    5.696185   4.195957   3.875426   2.832100   3.854477
    29  H    3.255906   6.309668   5.404615   4.938201   5.410539
    30  H    7.067713   6.658634   4.961264   6.275160   6.680462
    31  H    8.505305   7.923149   6.336599   7.792835   7.955792
    32  H    7.287797   8.410802   6.688268   7.923391   8.283448
    33  H    7.422495   7.177135   5.615901   7.235511   6.481811
    34  H    7.637369   8.813138   7.175452   8.695100   8.106846
    35  H    4.949586   5.826742   4.220150   5.474137   4.628933
    36  H    5.882893   9.803093   8.070261   9.262776   8.843978
    37  H    3.653380   9.797144   8.155827   9.002395   8.511899
    38  H    4.397485  10.042721   8.600467   8.524909   9.797322
    39  H    4.405527   9.251956   8.022842   7.604450   9.132248
    40  H    5.505752  10.942767   9.666090   9.299132  10.858064
    41  H    4.333817  11.060794   9.903906   9.449088  10.521546
    42  H    4.321090  11.717249  10.366643  10.190813  11.091375
    43  H    2.188189   8.154985   6.702846   6.788384   7.465963
    44  H    3.193985  11.503365  10.316133  10.126882  10.346963
    45  H    2.170617  10.369454   9.214604   9.277598   8.776316
    46  O    3.381835   8.361937   7.238515   7.802269   6.313554
    47  H    3.921876   8.295237   7.352007   7.793507   6.127419
    48  H    3.996835   9.045686   7.883127   8.586545   6.944142
    49  Mg   2.051178   7.461022   6.119845   6.607176   5.879626
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.884712   0.000000
    28  H    2.809671   4.218104   0.000000
    29  H    4.942101   4.248964   2.557029   0.000000
    30  H    7.699566   5.595876   7.308044   7.098795   0.000000
    31  H    9.149684   6.905059   9.015257   8.815092   1.773728
    32  H    9.301495   6.810132   8.650866   8.006619   1.776973
    33  H    7.911992   5.039552   8.104950   7.831839   2.534926
    34  H    9.464321   6.346030   9.328257   8.662661   3.097977
    35  H    5.779633   2.508196   5.543234   5.033576   3.385850
    36  H    9.930601   6.511478   9.128340   7.765966   4.229974
    37  H    9.312443   5.861403   8.093504   6.208598   5.619979
    38  H    9.731385   8.118634   7.333901   5.460314   6.995491
    39  H    8.770509   7.807279   6.155694   4.450234   7.506802
    40  H   10.536309   9.406766   7.918489   6.139500   8.552873
    41  H   10.095656   8.888346   7.423786   5.239794   9.485025
    42  H   10.925662   9.154270   8.410269   6.106217   9.086489
    43  H    7.538653   5.558468   5.375576   3.288399   5.834706
    44  H   10.152723   8.246144   7.841688   5.316118   9.874816
    45  H    8.831246   6.435903   7.044448   4.614752   9.084062
    46  O    6.933567   3.676336   6.237662   4.661807   7.466167
    47  H    6.630945   3.736379   6.083598   4.692553   8.151372
    48  H    7.713099   4.252070   7.167731   5.607718   7.709691
    49  Mg   6.370941   3.298504   5.134331   3.316841   6.009386
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770957   0.000000
    33  H    2.499680   3.098312   0.000000
    34  H    2.499797   2.555628   1.755900   0.000000
    35  H    4.628713   4.359902   2.907813   3.988939   0.000000
    36  H    4.414581   3.238227   3.795068   2.660621   4.216489
    37  H    6.428476   5.123295   5.383811   4.872429   4.249108
    38  H    8.342574   6.772017   8.569615   8.405717   6.974208
    39  H    9.059570   7.682983   9.136691   9.295595   7.159025
    40  H    9.939479   8.410250  10.247630  10.146486   8.529791
    41  H   10.982060   9.497900  10.724456  10.749334   8.529672
    42  H   10.401836   8.782915  10.246938   9.995281   8.371904
    43  H    7.374102   6.042158   6.901577   7.087630   4.735296
    44  H   11.270207   9.829481  10.449684  10.416733   8.121442
    45  H   10.424566   9.219117   9.099420   9.237786   6.641484
    46  O    8.639215   7.936631   6.705306   7.218098   4.288583
    47  H    9.368506   8.752548   7.374127   8.024526   4.872501
    48  H    8.718841   8.036281   6.688942   7.054797   4.595603
    49  Mg   7.389911   6.502814   5.879834   6.381147   3.227858
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554231   0.000000
    38  H    6.639233   5.475527   0.000000
    39  H    7.791168   6.470116   1.783654   0.000000
    40  H    8.400797   7.130078   1.766888   1.768187   0.000000
    41  H    8.811154   6.912812   3.094157   2.537981   2.489910
    42  H    7.820479   6.000404   2.534979   3.094091   2.490981
    43  H    5.521399   3.979396   2.657549   2.746893   4.006594
    44  H    8.255778   5.866823   4.766640   4.716287   5.005138
    45  H    7.308765   4.807196   5.978564   5.945820   6.763340
    46  O    6.104441   4.279625   7.578069   7.589194   8.837832
    47  H    7.050720   5.250606   8.209545   8.041537   9.358234
    48  H    5.899668   4.153751   8.096946   8.279207   9.427528
    49  Mg   5.166867   3.389010   5.754333   5.764979   7.086502
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760367   0.000000
    43  H    3.846088   3.779108   0.000000
    44  H    2.854904   2.935131   4.220622   0.000000
    45  H    4.933236   4.968605   4.250374   2.552814   0.000000
    46  O    7.643957   7.628099   5.068732   5.925155   3.543576
    47  H    8.009696   8.171358   5.667063   6.248751   3.810129
    48  H    8.267654   8.082602   5.685850   6.384186   3.964930
    49  Mg   6.250593   6.235778   3.160565   5.183204   3.443182
                   46         47         48         49
    46  O    0.000000
    47  H    0.978128   0.000000
    48  H    0.977755   1.605151   0.000000
    49  Mg   2.018047   2.684240   2.710655   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.330657   -3.061830   -1.789197
      2          6           0        3.864479   -3.447858   -0.358283
      3          6           0        2.507258   -2.894986   -0.026932
      4          6           0        2.105899   -1.836204    0.770888
      5          7           0        1.320123   -3.375912   -0.599220
      6          6           0        0.267503   -2.628347   -0.161229
      7          7           0        0.707014   -1.666387    0.678897
      8          6           0        3.127171    3.822285   -2.114013
      9          6           0        3.155715    3.859085   -0.561337
     10          6           0        1.967724    3.178099    0.061243
     11          6           0        1.742440    1.856978    0.409496
     12          7           0        0.762433    3.831223    0.357157
     13          6           0       -0.133392    2.932523    0.857698
     14          7           0        0.429619    1.705328    0.907149
     15          6           0       -4.130433    0.015884   -3.226255
     16          6           0       -4.920424   -0.218935   -1.921314
     17          6           0       -4.037785   -0.273380   -0.703290
     18          6           0       -2.675406   -0.088014   -0.535593
     19          7           0       -4.518158   -0.549079    0.587200
     20          6           0       -3.482096   -0.528040    1.474175
     21          7           0       -2.330960   -0.249463    0.826307
     22          1           0        5.328597   -3.471586   -1.977076
     23          1           0        4.382385   -1.973549   -1.909574
     24          1           0        3.659531   -3.461085   -2.560220
     25          1           0        4.582665   -3.067261    0.375885
     26          1           0        3.862361   -4.541205   -0.252991
     27          1           0        2.723727   -1.215903    1.401358
     28          1           0        1.257166   -4.163795   -1.235218
     29          1           0       -0.757024   -2.796104   -0.453643
     30          1           0        3.123139    2.790653   -2.484746
     31          1           0        4.015148    4.323492   -2.513634
     32          1           0        2.244228    4.334747   -2.515050
     33          1           0        4.067891    3.367967   -0.204394
     34          1           0        3.211174    4.900623   -0.218088
     35          1           0        2.424240    1.027258    0.319885
     36          1           0        0.588898    4.822165    0.225100
     37          1           0       -1.137371    3.187401    1.158714
     38          1           0       -3.593353    0.972192   -3.205045
     39          1           0       -3.409360   -0.789968   -3.410859
     40          1           0       -4.818989    0.044588   -4.076401
     41          1           0       -5.487439   -1.157720   -2.001002
     42          1           0       -5.663759    0.581687   -1.795420
     43          1           0       -1.943135    0.155002   -1.288917
     44          1           0       -5.487944   -0.734200    0.822312
     45          1           0       -3.592014   -0.711182    2.531633
     46          8           0       -0.192622   -0.304340    3.445717
     47          1           0       -0.061768   -1.165279    3.891134
     48          1           0       -0.129339    0.425685    4.093069
     49         12           0       -0.381254   -0.103620    1.446557
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2032049      0.1560039      0.1181461
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.7890231670 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12308 LenP2D=   47587.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001505    0.000029   -0.000180 Ang=  -0.17 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400881554     A.U. after    9 cycles
            NFock=  9  Conv=0.55D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12308 LenP2D=   47587.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000065610   -0.000018240    0.000002663
      3        6          -0.000193833    0.000170684   -0.000118296
      4        6          -0.000061805   -0.000077649    0.000039451
      5        7           0.000189005    0.000002196    0.000005297
      6        6          -0.000043755   -0.000097471    0.000226671
      7        7           0.000094995    0.000048348   -0.000191228
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000018571   -0.000005215   -0.000060542
     10        6          -0.000109078   -0.000103525    0.000132140
     11        6          -0.000067839    0.000039148   -0.000196856
     12        7           0.000217084   -0.000069779   -0.000001532
     13        6          -0.000083382    0.000345911   -0.000072453
     14        7           0.000095938   -0.000290864    0.000091234
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001965   -0.000003647    0.000014871
     17        6          -0.000044388    0.000027267    0.000064565
     18        6           0.000043265   -0.000122726    0.000028180
     19        7          -0.000031071    0.000079789   -0.000083306
     20        6           0.000086209   -0.000076977    0.000035164
     21        7          -0.000098728    0.000118326   -0.000080964
     22        1          -0.000008681    0.000005178   -0.000009915
     23        1          -0.000005655    0.000051760    0.000005627
     24        1           0.000039155   -0.000008980    0.000018807
     25        1          -0.000048177   -0.000006683   -0.000017841
     26        1           0.000019052   -0.000047167   -0.000005309
     27        1          -0.000010839    0.000050909   -0.000009429
     28        1           0.000001953   -0.000014791    0.000023132
     29        1           0.000040266   -0.000037438   -0.000055475
     30        1          -0.000002942   -0.000029376    0.000017186
     31        1          -0.000012758    0.000004913    0.000002271
     32        1           0.000027393    0.000018142    0.000008858
     33        1          -0.000026376   -0.000030669    0.000011841
     34        1          -0.000028869    0.000022582   -0.000038523
     35        1          -0.000037805   -0.000037124    0.000071346
     36        1           0.000027809    0.000039443    0.000004887
     37        1           0.000048534   -0.000011327   -0.000041600
     38        1           0.000004171   -0.000006311    0.000001349
     39        1           0.000004075   -0.000002276    0.000007426
     40        1           0.000004976   -0.000003433    0.000008392
     41        1          -0.000005389   -0.000008403    0.000002171
     42        1           0.000008248   -0.000010347   -0.000008843
     43        1           0.000003398    0.000025787    0.000003404
     44        1           0.000005091    0.000002813    0.000003810
     45        1          -0.000010164   -0.000000505   -0.000001697
     46        8           0.000130068   -0.000109601   -0.000025297
     47        1          -0.000099074    0.000006201   -0.000122544
     48        1          -0.000036189    0.000015495    0.000040407
     49       12          -0.000089489    0.000145571    0.000265388
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000345911 RMS     0.000078349

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000231643 RMS     0.000037760
 Search for a local minimum.
 Step number  27 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26   27
 DE= -4.23D-06 DEPred=-3.07D-06 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 6.38D-02 DXNew= 3.4847D+00 1.9152D-01
 Trust test= 1.38D+00 RLast= 6.38D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00043   0.00101   0.00225   0.00227   0.00231
     Eigenvalues ---    0.00239   0.00243   0.00611   0.00921   0.00935
     Eigenvalues ---    0.01427   0.01440   0.01487   0.01648   0.01811
     Eigenvalues ---    0.01824   0.01862   0.01873   0.01937   0.01992
     Eigenvalues ---    0.02033   0.02206   0.02266   0.02281   0.02468
     Eigenvalues ---    0.02554   0.02745   0.03510   0.03559   0.03755
     Eigenvalues ---    0.04008   0.04046   0.04295   0.05030   0.05297
     Eigenvalues ---    0.05308   0.05344   0.05359   0.05367   0.05430
     Eigenvalues ---    0.05552   0.05555   0.05570   0.05812   0.06827
     Eigenvalues ---    0.08088   0.09338   0.09443   0.09452   0.09544
     Eigenvalues ---    0.09781   0.12149   0.12359   0.12842   0.12874
     Eigenvalues ---    0.12910   0.13168   0.15965   0.15982   0.15993
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16004
     Eigenvalues ---    0.16007   0.16014   0.16019   0.16039   0.16092
     Eigenvalues ---    0.16589   0.17354   0.18438   0.19617   0.22054
     Eigenvalues ---    0.22297   0.22758   0.22778   0.23058   0.23345
     Eigenvalues ---    0.23569   0.23848   0.24477   0.24882   0.25583
     Eigenvalues ---    0.26168   0.27418   0.27739   0.28008   0.31820
     Eigenvalues ---    0.31944   0.32221   0.33710   0.33718   0.33771
     Eigenvalues ---    0.33802   0.33877   0.33956   0.34021   0.34024
     Eigenvalues ---    0.34089   0.34111   0.34122   0.34221   0.34240
     Eigenvalues ---    0.34301   0.34563   0.35747   0.36134   0.36195
     Eigenvalues ---    0.36333   0.36356   0.36922   0.39279   0.39350
     Eigenvalues ---    0.40305   0.42780   0.43038   0.43242   0.45421
     Eigenvalues ---    0.45426   0.45517   0.45578   0.45669   0.46376
     Eigenvalues ---    0.49463   0.49508   0.50074   0.51236   0.53342
     Eigenvalues ---    0.54371   0.54922   0.569071000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-8.95326624D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.15716    0.57224   -1.04192    0.10715    0.20537
 Iteration  1 RMS(Cart)=  0.00926967 RMS(Int)=  0.00002581
 Iteration  2 RMS(Cart)=  0.00004331 RMS(Int)=  0.00000119
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000119
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00003   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00002   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644  -0.00002   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292  -0.00002   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00001   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823  -0.00001   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93599   0.00005   0.00019   0.00007   0.00026   2.93625
    R2        2.06930   0.00000   0.00000   0.00001   0.00001   2.06931
    R3        2.07140   0.00005   0.00011   0.00003   0.00014   2.07155
    R4        2.07379   0.00004   0.00007   0.00001   0.00007   2.07386
    R5        2.83932   0.00000   0.00002  -0.00003  -0.00001   2.83931
    R6        2.06979   0.00004   0.00008   0.00002   0.00011   2.06990
    R7        2.07569   0.00005   0.00008   0.00002   0.00009   2.07578
    R8        2.61754  -0.00004   0.00003  -0.00005  -0.00003   2.61752
    R9        2.65107   0.00017  -0.00004   0.00016   0.00011   2.65119
   R10        2.66858   0.00009   0.00006  -0.00001   0.00004   2.66863
   R11        2.03878   0.00004   0.00005   0.00002   0.00007   2.03885
   R12        2.57634  -0.00009   0.00003  -0.00006  -0.00003   2.57631
   R13        1.91713   0.00003   0.00004   0.00001   0.00006   1.91719
   R14        2.55242   0.00014   0.00020   0.00007   0.00027   2.55269
   R15        2.03819   0.00004   0.00007   0.00002   0.00009   2.03828
   R16        3.88010  -0.00005   0.00005   0.00002   0.00007   3.88016
   R17        2.93545   0.00004   0.00007   0.00006   0.00013   2.93558
   R18        2.07158   0.00003   0.00008  -0.00001   0.00008   2.07166
   R19        2.06958   0.00001   0.00000   0.00001   0.00001   2.06959
   R20        2.07271   0.00003   0.00010   0.00005   0.00015   2.07286
   R21        2.84256  -0.00002  -0.00010  -0.00015  -0.00025   2.84231
   R22        2.07067   0.00004   0.00004  -0.00001   0.00003   2.07070
   R23        2.07500   0.00004   0.00011   0.00002   0.00013   2.07513
   R24        2.61670  -0.00001  -0.00006  -0.00009  -0.00016   2.61655
   R25        2.65024   0.00017   0.00016   0.00020   0.00036   2.65060
   R26        2.66857   0.00001   0.00011  -0.00001   0.00010   2.66866
   R27        2.03645   0.00007   0.00010   0.00003   0.00013   2.03658
   R28        2.57773  -0.00011  -0.00008  -0.00009  -0.00016   2.57757
   R29        1.91741   0.00004   0.00006   0.00001   0.00007   1.91749
   R30        2.55318   0.00023   0.00017   0.00012   0.00029   2.55348
   R31        2.03841   0.00006   0.00010   0.00003   0.00013   2.03854
   R32        3.88235  -0.00012  -0.00083  -0.00030  -0.00112   3.88123
   R33        2.91661  -0.00001  -0.00007   0.00000  -0.00007   2.91654
   R34        2.07305  -0.00001   0.00001  -0.00001   0.00000   2.07304
   R35        2.07304   0.00000   0.00001   0.00000   0.00001   2.07305
   R36        2.06809   0.00001   0.00000   0.00001   0.00001   2.06810
   R37        2.84440   0.00000   0.00000  -0.00001   0.00000   2.84440
   R38        2.07799   0.00000   0.00002   0.00000   0.00002   2.07801
   R39        2.07818   0.00000   0.00000   0.00000   0.00000   2.07818
   R40        2.61750  -0.00003  -0.00001  -0.00002  -0.00004   2.61746
   R41        2.65379   0.00004  -0.00002   0.00005   0.00003   2.65382
   R42        2.67213   0.00004   0.00008  -0.00001   0.00007   2.67220
   R43        2.03773   0.00001   0.00002   0.00000   0.00002   2.03775
   R44        2.57765  -0.00005  -0.00007  -0.00001  -0.00009   2.57757
   R45        1.91789   0.00000   0.00001   0.00000   0.00001   1.91790
   R46        2.55110   0.00003   0.00008   0.00002   0.00010   2.55120
   R47        2.03866   0.00000   0.00001   0.00000   0.00001   2.03867
   R48        3.87617  -0.00005  -0.00004  -0.00004  -0.00008   3.87609
   R49        1.84839   0.00006   0.00012   0.00002   0.00014   1.84853
   R50        1.84769  -0.00001   0.00014   0.00002   0.00016   1.84785
   R51        3.81356   0.00012  -0.00306   0.00044  -0.00262   3.81093
    A1        1.91611  -0.00001  -0.00004  -0.00002  -0.00006   1.91605
    A2        1.94119   0.00001  -0.00001  -0.00004  -0.00006   1.94114
    A3        1.95324   0.00000  -0.00007  -0.00006  -0.00013   1.95310
    A4        1.88564   0.00000  -0.00003   0.00001  -0.00002   1.88562
    A5        1.87617   0.00001   0.00012   0.00013   0.00025   1.87643
    A6        1.88905   0.00000   0.00004   0.00000   0.00004   1.88909
    A7        1.96354   0.00000  -0.00012  -0.00014  -0.00026   1.96328
    A8        1.91162  -0.00001  -0.00001  -0.00003  -0.00005   1.91157
    A9        1.91366   0.00002  -0.00006   0.00008   0.00002   1.91368
   A10        1.89296   0.00002   0.00009   0.00018   0.00027   1.89323
   A11        1.92132  -0.00002   0.00012  -0.00008   0.00004   1.92136
   A12        1.85761   0.00000  -0.00001   0.00001   0.00000   1.85761
   A13        2.30505   0.00012  -0.00024   0.00020  -0.00004   2.30501
   A14        2.15110  -0.00013   0.00021  -0.00022  -0.00001   2.15109
   A15        1.82534   0.00001   0.00001  -0.00001   0.00000   1.82534
   A16        1.91924  -0.00002   0.00003   0.00003   0.00006   1.91930
   A17        2.22703   0.00003  -0.00001   0.00003   0.00002   2.22705
   A18        2.13673  -0.00001   0.00000  -0.00006  -0.00006   2.13667
   A19        1.91168   0.00001   0.00004  -0.00002   0.00003   1.91170
   A20        2.18277  -0.00001   0.00011  -0.00007   0.00004   2.18281
   A21        2.18871   0.00000  -0.00016   0.00008  -0.00007   2.18863
   A22        1.91677  -0.00001  -0.00003   0.00000  -0.00002   1.91675
   A23        2.16641   0.00002  -0.00005   0.00008   0.00003   2.16644
   A24        2.20000  -0.00001   0.00007  -0.00008  -0.00001   2.20000
   A25        1.85169   0.00001  -0.00006   0.00000  -0.00006   1.85163
   A26        2.20460  -0.00006   0.00062   0.00025   0.00087   2.20547
   A27        2.21699   0.00005  -0.00060  -0.00051  -0.00111   2.21588
   A28        1.93949   0.00001   0.00000   0.00000   0.00000   1.93949
   A29        1.91664  -0.00001  -0.00005  -0.00002  -0.00007   1.91657
   A30        1.94894   0.00001   0.00011   0.00011   0.00023   1.94916
   A31        1.88626   0.00000   0.00002   0.00005   0.00007   1.88633
   A32        1.88923   0.00000  -0.00004   0.00002  -0.00003   1.88920
   A33        1.88121   0.00000  -0.00004  -0.00016  -0.00021   1.88101
   A34        1.96976   0.00000   0.00003  -0.00002   0.00001   1.96977
   A35        1.90740   0.00001   0.00009   0.00000   0.00010   1.90750
   A36        1.91331   0.00001   0.00008   0.00010   0.00018   1.91349
   A37        1.89624   0.00000  -0.00026  -0.00030  -0.00056   1.89568
   A38        1.91764   0.00000   0.00007   0.00018   0.00025   1.91789
   A39        1.85591   0.00000  -0.00001   0.00003   0.00002   1.85592
   A40        2.29764   0.00000  -0.00008  -0.00005  -0.00013   2.29751
   A41        2.15945  -0.00002   0.00008   0.00003   0.00011   2.15956
   A42        1.82495   0.00002   0.00000   0.00001   0.00002   1.82497
   A43        1.92020  -0.00001   0.00005   0.00003   0.00007   1.92028
   A44        2.22779  -0.00003  -0.00031  -0.00011  -0.00043   2.22737
   A45        2.13506   0.00004   0.00025   0.00008   0.00034   2.13540
   A46        1.91241   0.00001  -0.00001  -0.00005  -0.00006   1.91235
   A47        2.18260   0.00001   0.00013   0.00006   0.00019   2.18279
   A48        2.18815  -0.00002  -0.00012  -0.00001  -0.00014   2.18801
   A49        1.91579  -0.00002   0.00004   0.00002   0.00007   1.91585
   A50        2.16274   0.00003   0.00008   0.00008   0.00016   2.16290
   A51        2.20466  -0.00002  -0.00012  -0.00010  -0.00023   2.20443
   A52        1.85142   0.00000  -0.00008  -0.00002  -0.00010   1.85133
   A53        2.15797  -0.00003   0.00002  -0.00004  -0.00002   2.15795
   A54        2.27169   0.00003  -0.00007   0.00007  -0.00001   2.27168
   A55        1.94645   0.00000   0.00003   0.00000   0.00003   1.94648
   A56        1.94654   0.00001   0.00003   0.00000   0.00002   1.94656
   A57        1.91639   0.00000   0.00002   0.00000   0.00002   1.91640
   A58        1.89845   0.00000  -0.00003   0.00001  -0.00002   1.89843
   A59        1.87569   0.00000   0.00001   0.00002   0.00003   1.87572
   A60        1.87769  -0.00001  -0.00006  -0.00002  -0.00009   1.87761
   A61        1.97093   0.00001   0.00003  -0.00002   0.00001   1.97094
   A62        1.90980   0.00000  -0.00001   0.00001   0.00000   1.90980
   A63        1.90922   0.00000   0.00006   0.00001   0.00007   1.90929
   A64        1.90724  -0.00001  -0.00006  -0.00002  -0.00008   1.90716
   A65        1.90716   0.00000  -0.00001   0.00003   0.00002   1.90719
   A66        1.85594   0.00000  -0.00001  -0.00001  -0.00002   1.85592
   A67        2.30487   0.00003   0.00005   0.00002   0.00007   2.30494
   A68        2.15332  -0.00002  -0.00004  -0.00001  -0.00005   2.15327
   A69        1.82499   0.00000  -0.00001  -0.00001  -0.00002   1.82497
   A70        1.91869   0.00001   0.00003   0.00003   0.00006   1.91875
   A71        2.23130  -0.00001  -0.00007   0.00002  -0.00005   2.23125
   A72        2.13313   0.00000   0.00004  -0.00005  -0.00001   2.13312
   A73        1.91208   0.00001   0.00003  -0.00002   0.00001   1.91210
   A74        2.18407  -0.00001   0.00000  -0.00001  -0.00002   2.18406
   A75        2.18703   0.00000  -0.00002   0.00003   0.00001   2.18703
   A76        1.91643   0.00001   0.00004   0.00002   0.00005   1.91649
   A77        2.16202   0.00001  -0.00008   0.00002  -0.00006   2.16196
   A78        2.20473  -0.00001   0.00004  -0.00004   0.00000   2.20474
   A79        1.85258  -0.00002  -0.00009  -0.00002  -0.00010   1.85247
   A80        2.11141   0.00000   0.00023   0.00023   0.00045   2.11186
   A81        2.31866   0.00002  -0.00010  -0.00022  -0.00032   2.31834
   A82        1.92519  -0.00006  -0.00069  -0.00002  -0.00071   1.92448
   A83        2.15456   0.00018   0.00040   0.00027   0.00066   2.15522
   A84        2.19897  -0.00012   0.00054  -0.00032   0.00022   2.19919
   A85        1.94207   0.00003   0.00047  -0.00085  -0.00037   1.94170
   A86        1.91413   0.00001   0.00025  -0.00019   0.00006   1.91419
   A87        1.81845   0.00000  -0.00171   0.00080  -0.00092   1.81754
   A88        1.93733  -0.00002  -0.00090   0.00025  -0.00064   1.93668
   A89        1.88681  -0.00002   0.00146   0.00074   0.00220   1.88901
   A90        1.96203  -0.00001   0.00043  -0.00076  -0.00032   1.96171
    D1        3.12458   0.00001   0.00006   0.00038   0.00044   3.12503
    D2        1.01797  -0.00001   0.00004   0.00026   0.00030   1.01827
    D3       -1.01435  -0.00001   0.00009   0.00023   0.00032  -1.01403
    D4        1.03857   0.00002   0.00013   0.00041   0.00055   1.03912
    D5       -1.06805   0.00000   0.00011   0.00030   0.00041  -1.06764
    D6       -3.10036   0.00000   0.00016   0.00026   0.00043  -3.09994
    D7       -1.07676   0.00001   0.00014   0.00049   0.00063  -1.07612
    D8        3.09981   0.00000   0.00012   0.00038   0.00049   3.10030
    D9        1.06749   0.00000   0.00017   0.00034   0.00051   1.06801
   D10       -1.82289   0.00001   0.00273   0.00446   0.00719  -1.81570
   D11        1.24613   0.00001   0.00241   0.00377   0.00618   1.25231
   D12        0.29441   0.00001   0.00269   0.00445   0.00715   0.30156
   D13       -2.91976   0.00001   0.00238   0.00377   0.00614  -2.91361
   D14        2.32035   0.00001   0.00280   0.00452   0.00732   2.32767
   D15       -0.89382   0.00001   0.00248   0.00383   0.00631  -0.88750
   D16        3.06994   0.00000  -0.00069  -0.00024  -0.00092   3.06901
   D17       -0.09186   0.00002   0.00001  -0.00038  -0.00037  -0.09223
   D18       -0.00895   0.00000  -0.00042   0.00037  -0.00005  -0.00901
   D19        3.11244   0.00002   0.00027   0.00023   0.00050   3.11294
   D20       -3.08149  -0.00002   0.00029   0.00043   0.00071  -3.08078
   D21        0.06783  -0.00001   0.00109   0.00036   0.00145   0.06928
   D22        0.00445  -0.00001   0.00003  -0.00009  -0.00006   0.00439
   D23       -3.12941   0.00000   0.00083  -0.00016   0.00067  -3.12874
   D24        0.01023   0.00000   0.00066  -0.00051   0.00015   0.01038
   D25       -2.98854   0.00001   0.00103   0.00135   0.00238  -2.98616
   D26       -3.11239  -0.00001   0.00001  -0.00038  -0.00037  -3.11277
   D27        0.17202   0.00000   0.00038   0.00148   0.00186   0.17387
   D28        0.00185   0.00001   0.00039  -0.00023   0.00016   0.00201
   D29       -3.13957   0.00002   0.00043   0.00022   0.00065  -3.13892
   D30        3.13568   0.00000  -0.00041  -0.00017  -0.00058   3.13510
   D31       -0.00574   0.00001  -0.00037   0.00029  -0.00008  -0.00582
   D32       -0.00726  -0.00001  -0.00063   0.00045  -0.00019  -0.00745
   D33        2.99018  -0.00003  -0.00088  -0.00135  -0.00222   2.98796
   D34        3.13416  -0.00002  -0.00067  -0.00002  -0.00069   3.13346
   D35       -0.15159  -0.00005  -0.00092  -0.00181  -0.00273  -0.15431
   D36        0.87232  -0.00001   0.00036  -0.00046  -0.00010   0.87222
   D37        3.02261  -0.00001  -0.00029  -0.00084  -0.00113   3.02149
   D38       -1.15680  -0.00001  -0.00062  -0.00137  -0.00199  -1.15879
   D39       -2.09713   0.00001   0.00073   0.00173   0.00245  -2.09468
   D40        0.05316   0.00002   0.00009   0.00134   0.00143   0.05459
   D41        2.15694   0.00002  -0.00025   0.00081   0.00056   2.15750
   D42       -1.04827   0.00000  -0.00001   0.00078   0.00077  -1.04750
   D43        1.06368   0.00000  -0.00026   0.00040   0.00013   1.06382
   D44        3.09134   0.00000  -0.00018   0.00049   0.00031   3.09165
   D45       -3.13432   0.00000  -0.00001   0.00074   0.00073  -3.13359
   D46       -1.02237   0.00000  -0.00026   0.00035   0.00009  -1.02228
   D47        1.00528   0.00000  -0.00018   0.00045   0.00027   1.00555
   D48        1.06310   0.00000   0.00000   0.00088   0.00089   1.06399
   D49       -3.10813   0.00000  -0.00025   0.00050   0.00025  -3.10788
   D50       -1.08047   0.00000  -0.00016   0.00059   0.00043  -1.08005
   D51        1.52380   0.00003   0.00885   0.01112   0.01998   1.54378
   D52       -1.55833   0.00002   0.00870   0.01140   0.02010  -1.53823
   D53       -0.59448   0.00003   0.00890   0.01134   0.02024  -0.57424
   D54        2.60656   0.00002   0.00875   0.01162   0.02036   2.62693
   D55       -2.61821   0.00004   0.00903   0.01137   0.02040  -2.59782
   D56        0.58283   0.00003   0.00887   0.01165   0.02052   0.60335
   D57       -3.09062   0.00000   0.00035   0.00011   0.00047  -3.09016
   D58        0.03411  -0.00003  -0.00057  -0.00011  -0.00067   0.03344
   D59       -0.00011   0.00001   0.00049  -0.00013   0.00037   0.00026
   D60        3.12462  -0.00002  -0.00043  -0.00035  -0.00077   3.12385
   D61        3.09545   0.00003   0.00020   0.00026   0.00047   3.09592
   D62       -0.05413   0.00001  -0.00038  -0.00010  -0.00047  -0.05460
   D63       -0.00025   0.00003   0.00009   0.00048   0.00057   0.00032
   D64        3.13335   0.00000  -0.00049   0.00012  -0.00037   3.13298
   D65        0.00043  -0.00004  -0.00089  -0.00027  -0.00116  -0.00073
   D66        3.07873  -0.00001  -0.00292  -0.00008  -0.00299   3.07574
   D67       -3.12537  -0.00001  -0.00002  -0.00006  -0.00008  -3.12545
   D68       -0.04706   0.00002  -0.00205   0.00013  -0.00191  -0.04898
   D69        0.00054  -0.00005  -0.00066  -0.00068  -0.00134  -0.00080
   D70       -3.13736  -0.00002  -0.00084  -0.00039  -0.00123  -3.13859
   D71       -3.13304  -0.00002  -0.00008  -0.00031  -0.00039  -3.13343
   D72        0.01225   0.00001  -0.00026  -0.00003  -0.00028   0.01197
   D73       -0.00058   0.00005   0.00093   0.00057   0.00151   0.00092
   D74       -3.07322   0.00002   0.00313   0.00037   0.00350  -3.06972
   D75        3.13720   0.00002   0.00112   0.00028   0.00139   3.13860
   D76        0.06456  -0.00001   0.00332   0.00007   0.00339   0.06795
   D77       -0.28832  -0.00001  -0.00457  -0.00209  -0.00666  -0.29498
   D78       -2.42529  -0.00004  -0.00459  -0.00143  -0.00602  -2.43131
   D79        1.69842   0.00000  -0.00555  -0.00116  -0.00670   1.69173
   D80        2.77367   0.00002  -0.00712  -0.00185  -0.00897   2.76470
   D81        0.63670   0.00000  -0.00713  -0.00120  -0.00833   0.62837
   D82       -1.52277   0.00003  -0.00809  -0.00092  -0.00900  -1.53178
   D83       -1.06633   0.00000   0.00010   0.00000   0.00010  -1.06623
   D84        3.08838   0.00000   0.00016   0.00004   0.00020   3.08858
   D85        1.06163   0.00000   0.00015   0.00004   0.00019   1.06182
   D86        1.06007   0.00000   0.00010   0.00002   0.00011   1.06019
   D87       -1.06841   0.00000   0.00016   0.00005   0.00022  -1.06819
   D88       -3.09515   0.00000   0.00015   0.00005   0.00020  -3.09495
   D89        3.13975   0.00000   0.00005  -0.00001   0.00003   3.13978
   D90        1.01126   0.00000   0.00011   0.00002   0.00014   1.01140
   D91       -1.01548   0.00000   0.00010   0.00002   0.00012  -1.01536
   D92        0.06411  -0.00001  -0.00268  -0.00119  -0.00387   0.06024
   D93       -3.07914  -0.00001  -0.00266  -0.00071  -0.00338  -3.08252
   D94        2.19403  -0.00001  -0.00272  -0.00121  -0.00393   2.19010
   D95       -0.94922  -0.00001  -0.00270  -0.00073  -0.00343  -0.95266
   D96       -2.06501  -0.00001  -0.00277  -0.00121  -0.00398  -2.06899
   D97        1.07493  -0.00001  -0.00276  -0.00073  -0.00349   1.07143
   D98       -3.14106   0.00000   0.00050  -0.00046   0.00004  -3.14102
   D99        0.01225   0.00002   0.00050   0.00015   0.00065   0.01290
   D100       0.00196   0.00000   0.00049  -0.00087  -0.00038   0.00158
   D101      -3.12791   0.00002   0.00049  -0.00026   0.00023  -3.12768
   D102      -3.14151  -0.00002  -0.00064   0.00001  -0.00063   3.14105
   D103      -0.00117   0.00000  -0.00013   0.00000  -0.00013  -0.00130
   D104      -0.00119  -0.00002  -0.00062   0.00037  -0.00025  -0.00144
   D105       3.13915   0.00000  -0.00012   0.00037   0.00025   3.13940
   D106      -0.00203   0.00002  -0.00019   0.00106   0.00088  -0.00116
   D107       3.10861   0.00000   0.00098   0.00074   0.00172   3.11033
   D108       3.12862   0.00001  -0.00019   0.00049   0.00031   3.12893
   D109      -0.04392  -0.00001   0.00098   0.00017   0.00115  -0.04278
   D110      -0.00004   0.00004   0.00054   0.00028   0.00082   0.00078
   D111      -3.14056   0.00001   0.00067  -0.00016   0.00051  -3.14005
   D112      -3.14038   0.00001   0.00003   0.00029   0.00032  -3.14006
   D113       0.00229  -0.00001   0.00016  -0.00015   0.00001   0.00229
   D114       0.00124  -0.00003  -0.00022  -0.00081  -0.00102   0.00022
   D115      -3.10415  -0.00002  -0.00158  -0.00044  -0.00203  -3.10618
   D116      -3.14146  -0.00001  -0.00035  -0.00035  -0.00070   3.14103
   D117       0.03633   0.00001  -0.00172   0.00001  -0.00171   0.03463
   D118      -1.16685   0.00002   0.00046  -0.00051  -0.00006  -1.16691
   D119       0.98624   0.00006   0.00062  -0.00154  -0.00093   0.98531
   D120       3.10208   0.00002   0.00216  -0.00094   0.00122   3.10330
   D121       1.93419   0.00000   0.00198  -0.00093   0.00105   1.93524
   D122      -2.19591   0.00004   0.00214  -0.00196   0.00019  -2.19573
   D123      -0.08007   0.00000   0.00368  -0.00135   0.00233  -0.07774
   D124      -0.51078   0.00003   0.00308  -0.00054   0.00254  -0.50825
   D125      -2.57813   0.00000   0.00273  -0.00032   0.00241  -2.57572
   D126       1.56056   0.00005   0.00256  -0.00067   0.00189   1.56245
   D127       2.51947  -0.00002   0.00603  -0.00149   0.00455   2.52402
   D128       0.45212  -0.00005   0.00569  -0.00127   0.00442   0.45654
   D129      -1.69238   0.00000   0.00552  -0.00161   0.00390  -1.68848
         Item               Value     Threshold  Converged?
 Maximum Force            0.000232     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.045241     0.001800     NO 
 RMS     Displacement     0.009275     0.001200     NO 
 Predicted change in Energy=-2.596258D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.245735   -3.138843    1.608095
      3          6           0       -1.988186   -2.642636    0.952471
      4          6           0       -1.759379   -1.643815    0.020489
      5          7           0       -0.710112   -3.119383    1.280343
      6          6           0        0.229343   -2.426725    0.575856
      7          7           0       -0.372577   -1.505036   -0.207031
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.420174    4.141737    1.194409
     10          6           0       -1.404615    3.396411    0.372580
     11          6           0       -1.281213    2.053324    0.059444
     12          7           0       -0.279745    3.999077   -0.209536
     13          6           0        0.472549    3.050862   -0.838354
     14          7           0       -0.107825    1.838879   -0.696514
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.707281   -0.053903    1.007278
     17          6           0        4.577952   -0.156224    0.017459
     18          6           0        3.214212    0.052393    0.140731
     19          7           0        4.759800   -0.517292   -1.327434
     20          6           0        3.554424   -0.522293   -1.965800
     21          7           0        2.577047   -0.178115   -1.100428
     22          1           0       -4.320808   -3.020147    3.504184
     23          1           0       -3.398149   -1.553270    3.128506
     24          1           0       -2.564407   -3.011969    3.708248
     25          1           0       -4.103293   -2.789662    1.022911
     26          1           0       -3.277383   -4.236512    1.581142
     27          1           0       -2.493200   -1.045889   -0.497242
     28          1           0       -0.518321   -3.869904    1.935486
     29          1           0        1.290985   -2.603737    0.646465
     30          1           0       -1.963807    3.204114    3.132218
     31          1           0       -2.820310    4.752835    3.251658
     32          1           0       -1.093683    4.729268    2.858902
     33          1           0       -3.391172    3.646029    1.084211
     34          1           0       -2.546089    5.158826    0.800042
     35          1           0       -1.941735    1.249146    0.339570
     36          1           0       -0.065445    4.990238   -0.173900
     37          1           0        1.392354    3.261301   -1.361204
     38          1           0        4.711164    1.247242    2.471036
     39          1           0        4.552744   -0.493878    2.824299
     40          1           0        6.085449    0.339711    3.111113
     41          1           0        6.264844   -1.001600    1.021013
     42          1           0        6.415858    0.717020    0.671138
     43          1           0        2.668252    0.356301    1.019574
     44          1           0        5.652041   -0.739440   -1.757088
     45          1           0        3.427168   -0.769056   -3.008277
     46          8           0       -0.083041   -0.330404   -3.180592
     47          1           0       -0.320832   -1.211893   -3.531749
     48          1           0       -0.274347    0.361528   -3.844518
     49         12           0        0.540857   -0.017748   -1.288526
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553794   0.000000
     3  C    2.541189   1.502496   0.000000
     4  C    3.603324   2.639102   1.385131   0.000000
     5  N    3.255258   2.556792   1.402947   2.205786   0.000000
     6  C    4.399628   3.694427   2.259621   2.208256   1.363323
     7  N    4.599335   3.770815   2.291019   1.412177   2.220884
     8  C    6.996065   7.524391   7.070897   6.443217   7.582867
     9  C    7.111362   7.338905   6.802416   5.940315   7.460265
    10  C    6.911073   6.901142   6.094827   5.064948   6.615280
    11  C    5.968665   5.763355   4.832116   3.728135   5.345432
    12  N    8.038458   7.940452   6.955672   5.838189   7.285425
    13  C    7.916695   7.623856   6.455864   5.268690   6.630195
    14  N    6.715553   6.319448   5.132142   3.920571   5.371692
    15  C    9.117429   9.173361   7.924123   7.637772   6.937700
    16  C    9.678024   9.488642   8.119405   7.697569   7.117208
    17  C    8.885905   8.522688   7.083125   6.509585   6.191833
    18  C    7.710180   7.353098   5.914985   5.256252   5.172929
    19  N    9.500222   8.920676   7.433059   6.751714   6.594794
    20  C    8.836403   8.115493   6.613069   5.782703   5.955551
    21  N    7.686275   7.071549   5.579392   4.712676   5.012439
    22  H    1.095029   2.182893   3.477769   4.537768   4.241750
    23  H    1.096215   2.202026   2.812444   3.514759   3.618558
    24  H    1.097441   2.211548   2.839497   4.014907   3.056905
    25  H    2.179833   1.095342   2.121381   2.794950   3.418869
    26  H    2.183694   1.098456   2.144224   3.385565   2.815908
    27  H    4.015975   3.062550   2.215019   1.078914   3.261685
    28  H    3.317599   2.842609   2.152442   3.187932   1.014533
    29  H    5.268899   4.668287   3.293648   3.258530   2.161500
    30  H    6.022414   6.648262   6.239902   5.764292   6.707295
    31  H    7.424498   8.072228   7.789203   7.244526   8.385156
    32  H    7.727844   8.252455   7.666785   7.008275   8.015005
    33  H    6.601750   6.806621   6.444612   5.637082   7.279928
    34  H    8.174980   8.366227   7.822870   6.892208   8.492953
    35  H    4.975612   4.750160   3.940022   2.916211   4.635299
    36  H    8.939783   8.909080   7.951503   6.849661   8.264162
    37  H    8.799111   8.443367   7.185931   5.991882   7.218813
    38  H    9.004152   9.126590   7.894205   7.498754   7.062251
    39  H    8.227957   8.324138   7.134750   7.001899   6.080685
    40  H    9.929895  10.071266   8.873427   8.661850   7.841983
    41  H   10.001879   9.765428   8.414879   8.111820   7.293988
    42  H   10.637112  10.444709   9.055075   8.534130   8.115945
    43  H    7.063082   6.894754   5.539001   4.960095   4.854041
    44  H   10.423730   9.810811   8.326880   7.675077   7.440907
    45  H    9.324288   8.453072   6.965909   6.069506   6.405731
    46  O    7.443965   6.389169   5.104724   3.844747   5.298260
    47  H    7.423436   6.219822   4.993528   3.856730   5.190981
    48  H    8.162154   7.128305   5.913827   4.600544   6.210542
    49  Mg   6.432170   5.698239   4.278804   3.106236   4.217126
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350826   0.000000
     8  C    7.329279   6.625675   0.000000
     9  C    7.109658   6.167879   1.553444   0.000000
    10  C    6.051450   5.042343   2.547705   1.504086   0.000000
    11  C    4.755975   3.682194   3.493665   2.635687   1.384617
    12  N    6.493608   5.504896   3.410687   2.563757   1.402640
    13  C    5.662428   4.676431   4.495320   3.699997   2.260422
    14  N    4.464077   3.389904   4.573015   3.771698   2.291404
    15  C    5.979528   6.443486   8.270343   8.656230   7.612079
    16  C    5.985333   6.367496   9.008300   9.148439   7.930105
    17  C    4.937346   5.135896   8.374217   8.296472   6.966953
    18  C    3.904460   3.925758   7.176113   7.041255   5.706993
    19  N    5.271954   5.345301   9.212922   8.922907   7.497141
    20  C    4.598157   4.413660   8.690298   8.211938   6.739164
    21  N    3.657580   3.355467   7.420475   6.992826   5.549830
    22  H    5.443447   5.626473   7.620609   7.761447   7.712544
    23  H    4.520801   4.503578   5.933745   6.093461   6.005717
    24  H    4.237856   4.733326   7.308845   7.583910   7.317044
    25  H    4.370733   4.132948   7.484747   7.134885   6.780360
    26  H    4.072229   4.369945   8.607428   8.430862   7.951691
    27  H    3.235813   2.189082   6.167260   5.456966   4.655710
    28  H    2.119046   3.194404   8.257121   8.267565   7.485153
    29  H    1.078612   2.168649   7.858879   7.718443   6.583544
    30  H    6.561344   5.988212   1.096274   2.200571   2.822283
    31  H    8.246598   7.557438   1.095179   2.183076   3.483270
    32  H    7.626987   6.984732   1.096909   2.208010   2.838131
    33  H    7.088363   6.108411   2.176842   1.095768   2.124886
    34  H    8.080462   7.081342   2.182993   1.098112   2.142848
    35  H    4.275680   3.216605   3.787263   3.053971   2.213670
    36  H    7.460588   6.502615   3.577267   2.852537   2.152278
    37  H    6.120330   5.212011   5.405397   4.673510   3.293523
    38  H    6.097250   6.371146   7.381158   7.801529   6.813604
    39  H    5.242441   5.871132   8.103798   8.530361   7.525649
    40  H    6.955191   7.491280   9.014269   9.511823   8.540728
    41  H    6.217429   6.768818   9.951734  10.095222   8.864737
    42  H    6.940114   7.196636   9.376191   9.490941   8.272126
    43  H    3.726982   3.770381   6.315849   6.344460   5.123389
    44  H    6.139643   6.267762  10.179090   9.884223   8.452049
    45  H    5.081336   4.777731   9.344722   8.716070   7.219933
    46  O    4.313125   3.210242   7.684008   6.678538   5.316083
    47  H    4.318672   3.338017   8.437995   7.443464   6.136353
    48  H    5.250502   4.089624   7.795977   6.654723   5.317136
    49  Mg   3.062047   2.053295   6.361344   5.677498   4.266218
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204822   0.000000
    13  C    2.208348   1.363990   0.000000
    14  N    1.412197   2.221071   1.351242   0.000000
    15  C    7.151486   7.152005   6.403081   6.379439   0.000000
    16  C    7.360559   7.331559   6.359901   6.348305   1.543368
    17  C    6.262083   6.396504   5.279408   5.142635   2.541158
    18  C    4.921298   5.282682   4.179251   3.863734   3.060596
    19  N    6.710092   6.858884   5.599236   5.444573   3.874582
    20  C    5.841130   6.182888   4.851446   4.538534   4.776027
    21  N    4.605518   5.138470   3.863144   3.382299   4.442108
    22  H    6.844376   8.910186   8.870798   7.681486  10.157917
    23  H    5.187300   7.189960   7.205297   6.079777   8.844546
    24  H    6.373190   8.350058   8.164104   6.997675   8.553006
    25  H    5.687435   7.888309   7.649467   6.351659   9.922826
    26  H    6.772171   8.945238   8.545277   7.221093   9.666566
    27  H    3.374008   5.516687   5.069062   3.748547   8.363800
    28  H    6.259885   8.159589   7.521503   6.299693   7.104370
    29  H    5.352478   6.840839   5.903305   4.847381   5.196440
    30  H    3.351447   3.825618   4.660983   4.468527   7.793640
    31  H    4.454931   4.359185   5.519767   5.606851   9.242815
    32  H    3.877217   3.257452   4.351992   4.686924   7.741166
    33  H    2.835275   3.388127   4.356469   4.149355   9.350162
    34  H    3.434027   2.738720   4.029892   4.382564   9.321865
    35  H    1.077712   3.259731   3.234571   2.187346   7.531153
    36  H    3.187162   1.014689   2.119461   3.194681   7.550204
    37  H    3.259664   2.160224   1.078749   2.171551   6.165012
    38  H    6.509541   6.298193   5.671945   5.797074   1.097007
    39  H    6.940297   7.262489   6.529027   6.289577   1.097013
    40  H    8.155787   8.058124   7.379246   7.423084   1.094391
    41  H    8.197569   8.327824   7.309608   7.185341   2.172541
    42  H    7.836120   7.508567   6.561121   6.759251   2.172237
    43  H    4.404544   4.844710   3.941277   3.584634   2.925050
    44  H    7.692160   7.748196   6.483641   6.399109   4.335544
    45  H    6.288529   6.656519   5.294348   4.964046   5.828556
    46  O    4.197095   5.254547   4.150629   3.298037   7.752727
    47  H    4.947791   6.180047   5.104400   4.170268   8.282896
    48  H    4.372284   5.142458   4.102120   3.481411   8.348996
    49  Mg   3.070228   4.239397   3.102207   2.053857   5.992741
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505189   0.000000
    18  C    2.641514   1.385101   0.000000
    19  N    2.561900   1.404342   2.206557   0.000000
    20  C    3.700455   2.261621   2.209860   1.363989   0.000000
    21  N    3.775741   2.292111   1.414069   2.220582   1.350034
    22  H   10.751544   9.977336   8.805103  10.586135   9.908546
    23  H    9.468715   8.674591   7.431572   9.353116   8.680619
    24  H    9.190550   8.531734   7.450498   9.231767   8.708237
    25  H   10.184889   9.127428   7.899455   9.446809   8.527250
    26  H    9.927120   8.988889   7.912666   9.321412   8.546918
    27  H    8.396159   7.145461   5.847032   7.319470   6.245364
    28  H    7.360811   6.591072   5.704152   7.053029   6.558489
    29  H    5.112290   4.146097   3.318071   4.503577   4.034785
    30  H    8.600909   7.986752   6.759750   8.885058   8.386106
    31  H   10.042996   9.449507   8.257571  10.305358   9.781926
    32  H    8.518236   8.006827   6.915170   8.905901   8.512435
    33  H    9.822284   8.893932   7.578620   9.465074   8.655564
    34  H    9.763893   8.922677   7.726022   9.493181   8.783010
    35  H    7.787889   6.677211   5.296749   7.128098   6.217757
    36  H    7.756475   6.934250   5.936115   7.412592   6.833913
    37  H    5.934549   4.871163   3.983976   5.061482   4.399508
    38  H    2.197229   2.829753   3.016430   4.188594   4.914755
    39  H    2.197293   2.827188   3.048215   4.156959   4.893107
    40  H    2.173491   3.476951   4.141222   4.710892   5.737959
    41  H    1.099634   2.137144   3.345467   2.831063   4.061669
    42  H    1.099725   2.137230   3.312642   2.874082   4.083766
    43  H    3.066613   2.216725   1.078330   3.262849   3.235689
    44  H    2.848637   2.154722   3.189315   1.014912   2.119129
    45  H    4.672798   3.294685   3.261347   2.159751   1.078817
    46  O    7.151401   5.655327   4.695700   5.188664   3.839752
    47  H    7.634255   6.140798   5.251863   5.581603   4.236196
    48  H    7.713130   6.223162   5.305452   5.696549   4.355481
    49  Mg   5.653667   4.245339   3.032247   4.248592   3.129673
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.766984   0.000000
    23  H    7.448349   1.773179   0.000000
    24  H    7.588718   1.768234   1.777366   0.000000
    25  H    7.480353   2.501430   2.541539   3.103002   0.000000
    26  H    7.611554   2.503272   3.099792   2.555859   1.757022
    27  H    5.179215   4.821749   3.771262   4.642918   2.818512
    28  H    5.694504   4.200215   3.883748   2.839931   3.853796
    29  H    3.254110   6.311274   5.408511   4.940164   5.410593
    30  H    7.069238   6.665976   4.968908   6.271540   6.704619
    31  H    8.508019   7.920512   6.333721   7.782425   7.968852
    32  H    7.296093   8.419273   6.697278   7.925350   8.304392
    33  H    7.417302   7.152510   5.586760   7.204030   6.475259
    34  H    7.638145   8.795318   7.155416   8.672940   8.102654
    35  H    4.952783   5.822511   4.213412   5.467432   4.631550
    36  H    5.878188   9.787884   8.051726   9.238571   8.846661
    37  H    3.647065   9.786154   8.141652   8.983831   8.514710
    38  H    4.397892  10.042635   8.604423   8.520887   9.802464
    39  H    4.405289   9.251173   8.026927   7.601052   9.134692
    40  H    5.505825  10.942273   9.670694   9.295717  10.861125
    41  H    4.333415  11.058783   9.905518   9.445554  10.521189
    42  H    4.321595  11.716167  10.368588  10.186980  11.093832
    43  H    2.188225   8.149886   6.700394   6.779007   7.466653
    44  H    3.194037  11.503926  10.316845  10.126416  10.348833
    45  H    2.170669  10.368737   9.211952   9.275847   8.777310
    46  O    3.380287   8.359403   7.231186   7.797697   6.315046
    47  H    3.921443   8.293005   7.344754   7.790472   6.127095
    48  H    3.993957   9.045054   7.877033   8.583072   6.948575
    49  Mg   2.051138   7.457899   6.114227   6.601195   5.881699
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.887763   0.000000
    28  H    2.805777   4.218219   0.000000
    29  H    4.940603   4.249119   2.557018   0.000000
    30  H    7.713251   5.613890   7.318697   7.106601   0.000000
    31  H    9.154665   6.912774   9.021257   8.820938   1.773809
    32  H    9.315924   6.824573   8.667727   8.022126   1.777052
    33  H    7.899009   5.032041   8.091179   7.821368   2.535152
    34  H    9.456071   6.339103   9.323038   8.660492   3.098225
    35  H    5.780822   2.504307   5.547768   5.038787   3.408999
    36  H    9.926209   6.514090   9.119030   7.757665   4.210040
    37  H    9.310265   5.864796   8.085352   6.199974   5.608737
    38  H    9.730383   8.122314   7.336178   5.464131   6.987256
    39  H    8.767191   7.809141   6.156560   4.453486   7.499027
    40  H   10.533055   9.409215   7.919137   6.142090   8.543757
    41  H   10.091208   8.888779   7.421236   5.238931   9.479236
    42  H   10.923576   9.156652   8.409595   6.106747   9.080823
    43  H    7.533914   5.559447   5.371587   3.286016   5.833462
    44  H   10.154206   8.247791   7.842721   5.317093   9.872086
    45  H    8.833857   6.436823   7.044355   4.613727   9.085944
    46  O    6.937983   3.677111   6.236327   4.658579   7.475404
    47  H    6.635598   3.735635   6.082325   4.689632   8.161430
    48  H    7.719973   4.255395   7.167495   5.604640   7.720714
    49  Mg   6.372748   3.299804   5.133733   3.315754   6.016371
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770890   0.000000
    33  H    2.499746   3.098611   0.000000
    34  H    2.500089   2.555955   1.755982   0.000000
    35  H    4.639826   4.379210   2.898345   3.982823   0.000000
    36  H    4.402282   3.212984   3.801342   2.670315   4.216620
    37  H    6.422594   5.113180   5.386111   4.876774   4.249418
    38  H    8.343959   6.780207   8.563020   8.411922   6.986002
    39  H    9.059391   7.691853   9.125379   9.297533   7.168701
    40  H    9.940220   8.418537  10.239454  10.152260   8.540739
    41  H   10.983138   9.506240  10.716487  10.753242   8.536871
    42  H   10.404503   8.790771  10.243416  10.003137   8.381078
    43  H    7.378078   6.054596   6.895151   7.092376   4.744635
    44  H   11.270907   9.834578  10.444377  10.418147   8.125016
    45  H   10.426364   9.224612   9.095670   9.237039   6.641261
    46  O    8.643252   7.943373   6.704051   7.214132   4.282670
    47  H    9.372298   8.759858   7.371124   8.018868   4.865300
    48  H    8.724747   8.042656   6.692900   7.053142   4.590712
    49  Mg   7.393861   6.512069   5.874862   6.378736   3.227845
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554230   0.000000
    38  H    6.619796   5.454998   0.000000
    39  H    7.771255   6.450417   1.783645   0.000000
    40  H    8.381659   7.110728   1.766910   1.768140   0.000000
    41  H    8.797869   6.898437   3.094152   2.537894   2.489943
    42  H    7.809083   5.986600   2.535103   3.094118   2.490985
    43  H    5.510976   3.966742   2.659701   2.744294   4.006501
    44  H    8.247748   5.857268   4.765416   4.717823   5.005176
    45  H    7.307634   4.805944   5.978041   5.946561   6.763339
    46  O    6.111443   4.288042   7.577220   7.587881   8.836565
    47  H    7.057393   5.258871   8.209857   8.041556   9.358179
    48  H    5.911178   4.165744   8.094815   8.276814   9.424876
    49  Mg   5.166228   3.388582   5.755516   5.765177   7.087108
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760362   0.000000
    43  H    3.844394   3.781016   0.000000
    44  H    2.856939   2.932742   4.220603   0.000000
    45  H    4.933727   4.967775   4.250408   2.552726   0.000000
    46  O    7.641965   7.626835   5.067797   5.923245   3.541705
    47  H    8.008932   8.171166   5.666426   6.248827   3.810201
    48  H    8.263929   8.079380   5.684919   6.378994   3.959638
    49  Mg   6.250276   6.236650   3.161178   5.183106   3.442789
                   46         47         48         49
    46  O    0.000000
    47  H    0.978201   0.000000
    48  H    0.977838   1.604880   0.000000
    49  Mg   2.016660   2.683382   2.709521   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.333019   -3.047142   -1.794138
      2          6           0        3.864326   -3.447088   -0.367728
      3          6           0        2.507252   -2.895857   -0.033079
      4          6           0        2.106382   -1.840010    0.768841
      5          7           0        1.319767   -3.374443   -0.606748
      6          6           0        0.267427   -2.628413   -0.165534
      7          7           0        0.707485   -1.669490    0.677998
      8          6           0        3.124411    3.836768   -2.103939
      9          6           0        3.158397    3.855487   -0.550980
     10          6           0        1.968681    3.174290    0.067746
     11          6           0        1.744845    1.854147    0.420286
     12          7           0        0.759875    3.825615    0.354035
     13          6           0       -0.136134    2.926854    0.853900
     14          7           0        0.429410    1.700970    0.910660
     15          6           0       -4.130229    0.027391   -3.225287
     16          6           0       -4.919977   -0.213412   -1.921332
     17          6           0       -4.037375   -0.271142   -0.703434
     18          6           0       -2.674704   -0.088365   -0.535437
     19          7           0       -4.518146   -0.548480    0.586574
     20          6           0       -3.482004   -0.531154    1.473465
     21          7           0       -2.330474   -0.252453    0.826243
     22          1           0        5.330573   -3.456541   -1.984840
     23          1           0        4.386672   -1.957690   -1.903229
     24          1           0        3.662075   -3.437360   -2.569987
     25          1           0        4.582040   -3.074832    0.371248
     26          1           0        3.860689   -4.541489   -0.273496
     27          1           0        2.724623   -1.221884    1.401101
     28          1           0        1.256317   -4.160291   -1.245258
     29          1           0       -0.757355   -2.795269   -0.457742
     30          1           0        3.112352    2.809484   -2.486508
     31          1           0        4.014328    4.336781   -2.500739
     32          1           0        2.243591    4.359668   -2.496292
     33          1           0        4.068566    3.354466   -0.202730
     34          1           0        3.221538    4.892636   -0.195754
     35          1           0        2.429431    1.025945    0.337299
     36          1           0        0.584461    4.815607    0.217133
     37          1           0       -1.142176    3.180424    1.149332
     38          1           0       -3.594422    0.984322   -3.200453
     39          1           0       -3.408063   -0.776791   -3.412913
     40          1           0       -4.818746    0.058320   -4.075393
     41          1           0       -5.485568   -1.152762   -2.004537
     42          1           0       -5.664550    0.585593   -1.792498
     43          1           0       -1.942114    0.155046   -1.288337
     44          1           0       -5.488207   -0.732634    0.821341
     45          1           0       -3.592170   -0.716628    2.530493
     46          8           0       -0.194295   -0.314945    3.445246
     47          1           0       -0.062075   -1.176863    3.888521
     48          1           0       -0.134766    0.412958    4.095461
     49         12           0       -0.381166   -0.108068    1.447948
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2033561      0.1560093      0.1181814
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1768.9682733659 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12310 LenP2D=   47595.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001212    0.000046   -0.000061 Ang=  -0.14 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400884649     A.U. after    9 cycles
            NFock=  9  Conv=0.44D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12310 LenP2D=   47595.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000037486   -0.000028029    0.000027483
      3        6          -0.000158610    0.000149292   -0.000097245
      4        6          -0.000019999   -0.000016384    0.000025097
      5        7           0.000156290   -0.000027282   -0.000006865
      6        6          -0.000083294   -0.000034975    0.000151894
      7        7           0.000135685   -0.000043053   -0.000088744
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000022566    0.000013664   -0.000034763
     10        6          -0.000056955   -0.000075116    0.000099557
     11        6          -0.000010297    0.000017874   -0.000084940
     12        7           0.000083464   -0.000024828   -0.000078479
     13        6          -0.000025312    0.000166375    0.000033342
     14        7           0.000039292   -0.000096126   -0.000016163
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000634   -0.000004562   -0.000001617
     17        6          -0.000032941    0.000005172    0.000050596
     18        6           0.000021337   -0.000015540    0.000008577
     19        7          -0.000013795    0.000004636   -0.000044046
     20        6           0.000047398    0.000033086    0.000007099
     21        7          -0.000034429    0.000004513   -0.000058507
     22        1          -0.000002727    0.000001689   -0.000003641
     23        1          -0.000000285    0.000006742   -0.000001494
     24        1           0.000007479    0.000001593    0.000000579
     25        1          -0.000014116   -0.000011892    0.000000869
     26        1           0.000016002   -0.000007773   -0.000004824
     27        1           0.000004429    0.000014290   -0.000010713
     28        1          -0.000013646    0.000004175    0.000016046
     29        1           0.000008298   -0.000021032   -0.000046066
     30        1          -0.000002702    0.000001730    0.000003490
     31        1          -0.000003656    0.000005522    0.000003412
     32        1           0.000002409    0.000007798    0.000005544
     33        1           0.000003333   -0.000016914    0.000012783
     34        1          -0.000022963   -0.000000893   -0.000019613
     35        1           0.000001090   -0.000008305    0.000031999
     36        1           0.000001063    0.000009055    0.000001545
     37        1           0.000020167   -0.000016601    0.000011946
     38        1           0.000004046   -0.000006501   -0.000002420
     39        1           0.000003811   -0.000002819    0.000003647
     40        1           0.000003827   -0.000004193    0.000005291
     41        1          -0.000003743   -0.000004011    0.000006182
     42        1           0.000005091   -0.000008938   -0.000005547
     43        1           0.000002201    0.000022127   -0.000003113
     44        1           0.000000492   -0.000004491    0.000005704
     45        1          -0.000013408    0.000017141   -0.000004558
     46        8           0.000050747   -0.000107814   -0.000364117
     47        1          -0.000079205    0.000020791   -0.000029595
     48        1          -0.000027795    0.000014659    0.000105116
     49       12          -0.000053130    0.000053077    0.000392959
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000392959 RMS     0.000062738

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000299388 RMS     0.000031202
 Search for a local minimum.
 Step number  28 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26   27   28
 DE= -3.10D-06 DEPred=-2.60D-06 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 5.82D-02 DXNew= 3.4847D+00 1.7450D-01
 Trust test= 1.19D+00 RLast= 5.82D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00036   0.00086   0.00218   0.00229   0.00231
     Eigenvalues ---    0.00234   0.00255   0.00609   0.00835   0.00932
     Eigenvalues ---    0.01397   0.01445   0.01489   0.01652   0.01815
     Eigenvalues ---    0.01824   0.01861   0.01886   0.01918   0.01954
     Eigenvalues ---    0.02025   0.02189   0.02226   0.02280   0.02485
     Eigenvalues ---    0.02635   0.03111   0.03509   0.03574   0.03790
     Eigenvalues ---    0.04012   0.04043   0.04296   0.04913   0.05291
     Eigenvalues ---    0.05308   0.05343   0.05358   0.05367   0.05405
     Eigenvalues ---    0.05551   0.05553   0.05570   0.05818   0.06822
     Eigenvalues ---    0.08264   0.09406   0.09443   0.09460   0.09685
     Eigenvalues ---    0.10078   0.12145   0.12271   0.12808   0.12855
     Eigenvalues ---    0.12910   0.12968   0.15837   0.15982   0.15990
     Eigenvalues ---    0.15996   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16007   0.16018   0.16036   0.16081
     Eigenvalues ---    0.16528   0.17300   0.19371   0.19641   0.22119
     Eigenvalues ---    0.22348   0.22756   0.22785   0.23100   0.23428
     Eigenvalues ---    0.23585   0.24136   0.24391   0.24781   0.25149
     Eigenvalues ---    0.26224   0.27416   0.27830   0.28023   0.31818
     Eigenvalues ---    0.31945   0.32219   0.33710   0.33718   0.33771
     Eigenvalues ---    0.33801   0.33880   0.33963   0.34021   0.34024
     Eigenvalues ---    0.34089   0.34115   0.34131   0.34224   0.34240
     Eigenvalues ---    0.34312   0.34696   0.35748   0.36139   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37077   0.39297   0.39466
     Eigenvalues ---    0.40386   0.42769   0.43039   0.43078   0.45300
     Eigenvalues ---    0.45421   0.45501   0.45533   0.45578   0.46082
     Eigenvalues ---    0.49316   0.49501   0.49796   0.51976   0.53361
     Eigenvalues ---    0.54356   0.54409   0.551751000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-7.24970754D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.48273    0.08526   -0.95752    0.15631    0.23321
 Iteration  1 RMS(Cart)=  0.01147954 RMS(Int)=  0.00004975
 Iteration  2 RMS(Cart)=  0.00008219 RMS(Int)=  0.00000231
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000231
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644  -0.00001   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00000   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00001   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823  -0.00002   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93625   0.00000   0.00021   0.00002   0.00023   2.93648
    R2        2.06931   0.00000   0.00000   0.00001   0.00001   2.06931
    R3        2.07155   0.00001   0.00015  -0.00002   0.00013   2.07168
    R4        2.07386   0.00001   0.00010  -0.00004   0.00006   2.07392
    R5        2.83931   0.00000  -0.00001   0.00001   0.00000   2.83930
    R6        2.06990   0.00001   0.00011  -0.00002   0.00010   2.06999
    R7        2.07578   0.00001   0.00012  -0.00004   0.00009   2.07587
    R8        2.61752  -0.00004  -0.00009  -0.00003  -0.00013   2.61739
    R9        2.65119   0.00012   0.00028   0.00005   0.00033   2.65152
   R10        2.66863   0.00004   0.00018  -0.00006   0.00013   2.66876
   R11        2.03885   0.00001   0.00008  -0.00001   0.00007   2.03892
   R12        2.57631  -0.00007  -0.00015   0.00000  -0.00015   2.57616
   R13        1.91719   0.00000   0.00006  -0.00001   0.00005   1.91724
   R14        2.55269   0.00004   0.00027  -0.00002   0.00025   2.55294
   R15        2.03828   0.00001   0.00010  -0.00001   0.00009   2.03837
   R16        3.88016  -0.00003  -0.00019   0.00003  -0.00017   3.88000
   R17        2.93558   0.00001   0.00014  -0.00001   0.00013   2.93572
   R18        2.07166   0.00000   0.00009  -0.00003   0.00006   2.07172
   R19        2.06959   0.00001   0.00002  -0.00001   0.00002   2.06960
   R20        2.07286   0.00001   0.00010   0.00004   0.00014   2.07300
   R21        2.84231  -0.00002  -0.00014  -0.00014  -0.00029   2.84203
   R22        2.07070   0.00000   0.00007  -0.00004   0.00003   2.07073
   R23        2.07513   0.00001   0.00012   0.00001   0.00013   2.07526
   R24        2.61655  -0.00001  -0.00011  -0.00007  -0.00018   2.61636
   R25        2.65060   0.00007   0.00037   0.00006   0.00043   2.65104
   R26        2.66866  -0.00001   0.00008   0.00000   0.00007   2.66874
   R27        2.03658   0.00001   0.00016  -0.00004   0.00012   2.03670
   R28        2.57757  -0.00008  -0.00023  -0.00003  -0.00026   2.57730
   R29        1.91749   0.00001   0.00009  -0.00002   0.00007   1.91755
   R30        2.55348   0.00009   0.00039  -0.00003   0.00037   2.55384
   R31        2.03854   0.00001   0.00014  -0.00002   0.00012   2.03866
   R32        3.88123  -0.00004  -0.00129   0.00005  -0.00124   3.87998
   R33        2.91654   0.00000  -0.00008   0.00002  -0.00006   2.91649
   R34        2.07304  -0.00001  -0.00001   0.00000  -0.00002   2.07302
   R35        2.07305   0.00000   0.00001   0.00000   0.00001   2.07307
   R36        2.06810   0.00001   0.00002   0.00000   0.00002   2.06812
   R37        2.84440   0.00000   0.00000   0.00000   0.00000   2.84439
   R38        2.07801   0.00000   0.00002   0.00000   0.00002   2.07803
   R39        2.07818   0.00000   0.00000  -0.00001   0.00000   2.07818
   R40        2.61746  -0.00002  -0.00007  -0.00001  -0.00008   2.61738
   R41        2.65382   0.00003   0.00007   0.00003   0.00009   2.65392
   R42        2.67220   0.00002   0.00012  -0.00002   0.00009   2.67229
   R43        2.03775   0.00000   0.00003   0.00000   0.00002   2.03777
   R44        2.57757  -0.00002  -0.00012   0.00001  -0.00011   2.57746
   R45        1.91790   0.00000   0.00001   0.00000   0.00001   1.91791
   R46        2.55120   0.00000   0.00009  -0.00001   0.00007   2.55127
   R47        2.03867   0.00000   0.00001   0.00000   0.00001   2.03868
   R48        3.87609  -0.00003  -0.00021   0.00002  -0.00019   3.87590
   R49        1.84853   0.00001   0.00014  -0.00003   0.00011   1.84864
   R50        1.84785  -0.00006   0.00013  -0.00001   0.00012   1.84797
   R51        3.81093   0.00030  -0.00143   0.00079  -0.00064   3.81030
    A1        1.91605   0.00000  -0.00007   0.00003  -0.00004   1.91601
    A2        1.94114   0.00000  -0.00003  -0.00006  -0.00009   1.94104
    A3        1.95310   0.00000  -0.00007  -0.00005  -0.00012   1.95298
    A4        1.88562   0.00000  -0.00005   0.00001  -0.00003   1.88559
    A5        1.87643   0.00000   0.00021   0.00007   0.00028   1.87671
    A6        1.88909   0.00000   0.00001   0.00001   0.00002   1.88911
    A7        1.96328   0.00000  -0.00005  -0.00014  -0.00020   1.96308
    A8        1.91157  -0.00001  -0.00004  -0.00004  -0.00008   1.91149
    A9        1.91368   0.00001   0.00001   0.00006   0.00007   1.91375
   A10        1.89323   0.00001   0.00029   0.00012   0.00041   1.89364
   A11        1.92136  -0.00002  -0.00017   0.00001  -0.00015   1.92121
   A12        1.85761   0.00000  -0.00003  -0.00001  -0.00004   1.85757
   A13        2.30501   0.00011   0.00036   0.00007   0.00043   2.30545
   A14        2.15109  -0.00011  -0.00034  -0.00006  -0.00039   2.15070
   A15        1.82534  -0.00001  -0.00002  -0.00004  -0.00006   1.82528
   A16        1.91930  -0.00001   0.00005   0.00003   0.00008   1.91938
   A17        2.22705   0.00002   0.00011  -0.00001   0.00010   2.22715
   A18        2.13667  -0.00001  -0.00014  -0.00002  -0.00017   2.13650
   A19        1.91170   0.00000   0.00003   0.00001   0.00004   1.91174
   A20        2.18281  -0.00002  -0.00001  -0.00008  -0.00008   2.18273
   A21        2.18863   0.00001  -0.00003   0.00007   0.00004   2.18867
   A22        1.91675   0.00000   0.00002  -0.00002  -0.00001   1.91674
   A23        2.16644   0.00002   0.00009   0.00005   0.00013   2.16658
   A24        2.20000  -0.00002  -0.00011  -0.00002  -0.00013   2.19987
   A25        1.85163   0.00001  -0.00008   0.00002  -0.00006   1.85157
   A26        2.20547  -0.00012   0.00003  -0.00006  -0.00003   2.20543
   A27        2.21588   0.00011  -0.00015  -0.00012  -0.00027   2.21560
   A28        1.93949   0.00000  -0.00001   0.00005   0.00004   1.93953
   A29        1.91657   0.00000  -0.00006  -0.00002  -0.00008   1.91649
   A30        1.94916   0.00001   0.00012   0.00012   0.00024   1.94940
   A31        1.88633   0.00000   0.00000   0.00005   0.00005   1.88638
   A32        1.88920   0.00000   0.00000  -0.00002  -0.00001   1.88918
   A33        1.88101   0.00000  -0.00006  -0.00019  -0.00025   1.88076
   A34        1.96977   0.00002   0.00001   0.00006   0.00006   1.96983
   A35        1.90750   0.00000   0.00004   0.00004   0.00008   1.90758
   A36        1.91349   0.00000   0.00013   0.00005   0.00018   1.91367
   A37        1.89568  -0.00001  -0.00027  -0.00030  -0.00057   1.89510
   A38        1.91789   0.00000   0.00011   0.00013   0.00024   1.91813
   A39        1.85592   0.00000  -0.00002   0.00001  -0.00001   1.85591
   A40        2.29751   0.00003   0.00002  -0.00001   0.00001   2.29752
   A41        2.15956  -0.00003   0.00004  -0.00002   0.00003   2.15959
   A42        1.82497   0.00000  -0.00003   0.00001  -0.00001   1.82496
   A43        1.92028   0.00000   0.00009   0.00001   0.00010   1.92038
   A44        2.22737  -0.00001  -0.00039  -0.00004  -0.00043   2.22694
   A45        2.13540   0.00001   0.00027   0.00003   0.00030   2.13569
   A46        1.91235   0.00000   0.00000  -0.00004  -0.00004   1.91231
   A47        2.18279   0.00000   0.00011   0.00003   0.00014   2.18293
   A48        2.18801   0.00000  -0.00012   0.00002  -0.00010   2.18791
   A49        1.91585   0.00000   0.00004   0.00003   0.00007   1.91592
   A50        2.16290   0.00002   0.00024   0.00000   0.00024   2.16314
   A51        2.20443  -0.00002  -0.00027  -0.00004  -0.00031   2.20412
   A52        1.85133  -0.00001  -0.00011  -0.00001  -0.00012   1.85121
   A53        2.15795  -0.00003  -0.00015  -0.00009  -0.00024   2.15771
   A54        2.27168   0.00003   0.00022   0.00007   0.00030   2.27198
   A55        1.94648   0.00000   0.00004  -0.00002   0.00002   1.94650
   A56        1.94656   0.00000   0.00005  -0.00002   0.00003   1.94659
   A57        1.91640   0.00000   0.00001   0.00001   0.00001   1.91641
   A58        1.89843   0.00000   0.00000   0.00001   0.00001   1.89844
   A59        1.87572   0.00000   0.00001   0.00003   0.00004   1.87576
   A60        1.87761   0.00000  -0.00011  -0.00001  -0.00012   1.87749
   A61        1.97094   0.00000   0.00005  -0.00002   0.00002   1.97096
   A62        1.90980   0.00000   0.00002  -0.00002   0.00000   1.90980
   A63        1.90929   0.00000   0.00005   0.00001   0.00006   1.90935
   A64        1.90716   0.00000  -0.00009   0.00003  -0.00006   1.90710
   A65        1.90719   0.00000  -0.00001   0.00000   0.00000   1.90719
   A66        1.85592   0.00000  -0.00003   0.00000  -0.00002   1.85589
   A67        2.30494   0.00001   0.00014  -0.00003   0.00011   2.30505
   A68        2.15327  -0.00001  -0.00012   0.00003  -0.00008   2.15319
   A69        1.82497   0.00000  -0.00002   0.00000  -0.00003   1.82494
   A70        1.91875   0.00000   0.00007  -0.00001   0.00006   1.91880
   A71        2.23125   0.00000  -0.00007   0.00003  -0.00005   2.23120
   A72        2.13312   0.00000   0.00000  -0.00001  -0.00001   2.13311
   A73        1.91210   0.00000   0.00001   0.00001   0.00001   1.91211
   A74        2.18406   0.00000  -0.00004   0.00000  -0.00004   2.18401
   A75        2.18703   0.00000   0.00003   0.00000   0.00003   2.18706
   A76        1.91649   0.00000   0.00008  -0.00003   0.00005   1.91653
   A77        2.16196   0.00002  -0.00003   0.00005   0.00002   2.16198
   A78        2.20474  -0.00002  -0.00005  -0.00002  -0.00007   2.20467
   A79        1.85247   0.00000  -0.00013   0.00004  -0.00009   1.85239
   A80        2.11186  -0.00003   0.00007   0.00020   0.00025   2.11212
   A81        2.31834   0.00002   0.00008  -0.00022  -0.00013   2.31821
   A82        1.92448   0.00001  -0.00078   0.00017  -0.00059   1.92389
   A83        2.15522   0.00011   0.00195   0.00008   0.00204   2.15726
   A84        2.19919  -0.00012  -0.00124  -0.00037  -0.00159   2.19760
   A85        1.94170   0.00003  -0.00002  -0.00062  -0.00064   1.94106
   A86        1.91419   0.00002   0.00023   0.00000   0.00023   1.91443
   A87        1.81754   0.00001   0.00005   0.00072   0.00077   1.81831
   A88        1.93668  -0.00002  -0.00045  -0.00002  -0.00046   1.93622
   A89        1.88901  -0.00004   0.00021   0.00048   0.00070   1.88971
   A90        1.96171   0.00000  -0.00001  -0.00054  -0.00054   1.96117
    D1        3.12503   0.00001   0.00048   0.00016   0.00064   3.12566
    D2        1.01827  -0.00001   0.00018   0.00012   0.00030   1.01857
    D3       -1.01403  -0.00001   0.00024   0.00012   0.00036  -1.01367
    D4        1.03912   0.00001   0.00060   0.00016   0.00076   1.03988
    D5       -1.06764   0.00000   0.00030   0.00013   0.00043  -1.06721
    D6       -3.09994   0.00000   0.00036   0.00012   0.00048  -3.09946
    D7       -1.07612   0.00001   0.00065   0.00023   0.00088  -1.07524
    D8        3.10030   0.00000   0.00036   0.00019   0.00055   3.10085
    D9        1.06801   0.00000   0.00041   0.00019   0.00060   1.06861
   D10       -1.81570   0.00000   0.00365   0.00414   0.00779  -1.80791
   D11        1.25231   0.00001   0.00372   0.00366   0.00737   1.25968
   D12        0.30156   0.00001   0.00376   0.00409   0.00784   0.30940
   D13       -2.91361   0.00001   0.00382   0.00360   0.00742  -2.90619
   D14        2.32767   0.00000   0.00379   0.00416   0.00795   2.33562
   D15       -0.88750   0.00001   0.00386   0.00367   0.00753  -0.87998
   D16        3.06901   0.00000  -0.00012  -0.00067  -0.00080   3.06822
   D17       -0.09223   0.00000   0.00083  -0.00083   0.00001  -0.09222
   D18       -0.00901   0.00000  -0.00017  -0.00025  -0.00042  -0.00943
   D19        3.11294   0.00000   0.00079  -0.00041   0.00038   3.11332
   D20       -3.08078  -0.00001  -0.00026   0.00054   0.00028  -3.08050
   D21        0.06928  -0.00001   0.00052   0.00046   0.00098   0.07026
   D22        0.00439   0.00000  -0.00020   0.00018  -0.00002   0.00437
   D23       -3.12874   0.00000   0.00059   0.00010   0.00068  -3.12806
   D24        0.01038   0.00000   0.00047   0.00024   0.00071   0.01109
   D25       -2.98616   0.00000   0.00191   0.00141   0.00332  -2.98284
   D26       -3.11277   0.00000  -0.00043   0.00038  -0.00005  -3.11282
   D27        0.17387   0.00000   0.00101   0.00155   0.00257   0.17644
   D28        0.00201   0.00000   0.00050  -0.00003   0.00047   0.00248
   D29       -3.13892   0.00001   0.00118   0.00005   0.00123  -3.13769
   D30        3.13510   0.00000  -0.00028   0.00005  -0.00023   3.13487
   D31       -0.00582   0.00001   0.00040   0.00013   0.00052  -0.00530
   D32       -0.00745   0.00000  -0.00059  -0.00012  -0.00071  -0.00815
   D33        2.98796  -0.00003  -0.00202  -0.00130  -0.00332   2.98464
   D34        3.13346  -0.00001  -0.00128  -0.00020  -0.00148   3.13198
   D35       -0.15431  -0.00004  -0.00272  -0.00138  -0.00409  -0.15841
   D36        0.87222  -0.00001   0.00063   0.00034   0.00097   0.87319
   D37        3.02149  -0.00001   0.00021  -0.00010   0.00010   3.02159
   D38       -1.15879   0.00001   0.00036  -0.00034   0.00002  -1.15876
   D39       -2.09468   0.00001   0.00236   0.00173   0.00409  -2.09058
   D40        0.05459   0.00001   0.00194   0.00129   0.00323   0.05782
   D41        2.15750   0.00003   0.00209   0.00106   0.00315   2.16065
   D42       -1.04750   0.00000   0.00030   0.00046   0.00075  -1.04674
   D43        1.06382   0.00000  -0.00001   0.00014   0.00012   1.06394
   D44        3.09165   0.00000   0.00006   0.00020   0.00026   3.09191
   D45       -3.13359   0.00000   0.00034   0.00038   0.00072  -3.13288
   D46       -1.02228   0.00000   0.00003   0.00006   0.00009  -1.02219
   D47        1.00555   0.00000   0.00010   0.00012   0.00023   1.00578
   D48        1.06399   0.00000   0.00038   0.00055   0.00093   1.06492
   D49       -3.10788   0.00000   0.00007   0.00022   0.00030  -3.10758
   D50       -1.08005   0.00000   0.00014   0.00029   0.00044  -1.07961
   D51        1.54378   0.00003   0.01097   0.01023   0.02119   1.56498
   D52       -1.53823   0.00002   0.01006   0.01048   0.02054  -1.51769
   D53       -0.57424   0.00003   0.01109   0.01036   0.02145  -0.55279
   D54        2.62693   0.00001   0.01019   0.01060   0.02080   2.64772
   D55       -2.59782   0.00004   0.01122   0.01044   0.02165  -2.57616
   D56        0.60335   0.00002   0.01032   0.01069   0.02100   0.62435
   D57       -3.09016  -0.00001   0.00017   0.00004   0.00021  -3.08994
   D58        0.03344  -0.00001  -0.00158   0.00025  -0.00132   0.03211
   D59        0.00026   0.00000   0.00095  -0.00017   0.00078   0.00103
   D60        3.12385   0.00000  -0.00080   0.00004  -0.00076   3.12309
   D61        3.09592   0.00000   0.00032  -0.00024   0.00008   3.09599
   D62       -0.05460   0.00001   0.00017  -0.00005   0.00012  -0.05449
   D63        0.00032  -0.00001  -0.00038  -0.00005  -0.00043  -0.00011
   D64        3.13298   0.00000  -0.00052   0.00014  -0.00039   3.13259
   D65       -0.00073   0.00001  -0.00117   0.00033  -0.00084  -0.00158
   D66        3.07574   0.00002  -0.00159  -0.00010  -0.00169   3.07405
   D67       -3.12545   0.00001   0.00047   0.00013   0.00061  -3.12484
   D68       -0.04898   0.00002   0.00005  -0.00029  -0.00024  -0.04922
   D69       -0.00080   0.00002  -0.00035   0.00026  -0.00009  -0.00089
   D70       -3.13859   0.00001  -0.00032   0.00011  -0.00021  -3.13880
   D71       -3.13343   0.00001  -0.00021   0.00008  -0.00013  -3.13356
   D72        0.01197   0.00000  -0.00018  -0.00007  -0.00025   0.01172
   D73        0.00092  -0.00002   0.00092  -0.00036   0.00056   0.00148
   D74       -3.06972  -0.00003   0.00139   0.00012   0.00151  -3.06821
   D75        3.13860  -0.00001   0.00089  -0.00020   0.00069   3.13928
   D76        0.06795  -0.00002   0.00136   0.00027   0.00164   0.06959
   D77       -0.29498   0.00000  -0.00247  -0.00146  -0.00393  -0.29891
   D78       -2.43131  -0.00002  -0.00245  -0.00101  -0.00345  -2.43476
   D79        1.69173   0.00001  -0.00230  -0.00065  -0.00295   1.68878
   D80        2.76470   0.00002  -0.00302  -0.00200  -0.00502   2.75968
   D81        0.62837  -0.00001  -0.00299  -0.00155  -0.00454   0.62383
   D82       -1.53178   0.00003  -0.00284  -0.00120  -0.00404  -1.53582
   D83       -1.06623   0.00000   0.00010   0.00002   0.00012  -1.06611
   D84        3.08858   0.00000   0.00017   0.00002   0.00018   3.08876
   D85        1.06182   0.00000   0.00016   0.00002   0.00018   1.06200
   D86        1.06019   0.00000   0.00016   0.00001   0.00017   1.06036
   D87       -1.06819   0.00000   0.00022   0.00000   0.00023  -1.06796
   D88       -3.09495   0.00000   0.00022   0.00001   0.00022  -3.09472
   D89        3.13978   0.00000   0.00006  -0.00001   0.00005   3.13983
   D90        1.01140   0.00000   0.00012  -0.00002   0.00011   1.01151
   D91       -1.01536   0.00000   0.00012  -0.00002   0.00010  -1.01526
   D92        0.06024   0.00000  -0.00343  -0.00091  -0.00434   0.05590
   D93       -3.08252  -0.00001  -0.00277  -0.00142  -0.00419  -3.08671
   D94        2.19010  -0.00001  -0.00344  -0.00093  -0.00437   2.18573
   D95       -0.95266  -0.00001  -0.00277  -0.00144  -0.00422  -0.95687
   D96       -2.06899  -0.00001  -0.00352  -0.00091  -0.00443  -2.07342
   D97        1.07143  -0.00001  -0.00286  -0.00142  -0.00428   1.06716
   D98       -3.14102   0.00002   0.00021   0.00035   0.00056  -3.14047
   D99        0.01290   0.00001   0.00096  -0.00022   0.00074   0.01364
   D100       0.00158   0.00002  -0.00037   0.00079   0.00042   0.00200
   D101      -3.12768   0.00001   0.00038   0.00022   0.00061  -3.12708
   D102       3.14105  -0.00001   0.00006  -0.00023  -0.00017   3.14088
   D103      -0.00130   0.00000  -0.00009   0.00002  -0.00007  -0.00137
   D104      -0.00144  -0.00001   0.00057  -0.00062  -0.00005  -0.00149
   D105       3.13940   0.00000   0.00042  -0.00037   0.00005   3.13945
   D106      -0.00116  -0.00002   0.00004  -0.00068  -0.00065  -0.00180
   D107       3.11033  -0.00002   0.00078  -0.00022   0.00056   3.11089
   D108       3.12893  -0.00001  -0.00066  -0.00015  -0.00082   3.12811
   D109      -0.04278  -0.00001   0.00008   0.00031   0.00039  -0.04239
   D110       0.00078  -0.00001  -0.00057   0.00021  -0.00036   0.00042
   D111      -3.14005   0.00000  -0.00014   0.00013  -0.00001  -3.14006
   D112      -3.14006  -0.00001  -0.00042  -0.00004  -0.00046  -3.14052
   D113       0.00229   0.00000   0.00001  -0.00012  -0.00011   0.00219
   D114       0.00022   0.00002   0.00033   0.00028   0.00061   0.00083
   D115      -3.10618   0.00002  -0.00054  -0.00027  -0.00081  -3.10699
   D116       3.14103   0.00001  -0.00012   0.00036   0.00024   3.14127
   D117       0.03463   0.00001  -0.00098  -0.00019  -0.00117   0.03345
   D118      -1.16691   0.00002   0.00189  -0.00049   0.00140  -1.16551
   D119       0.98531   0.00005   0.00173  -0.00129   0.00043   0.98574
   D120       3.10330  -0.00001   0.00167  -0.00105   0.00062   3.10392
   D121       1.93524   0.00002   0.00285   0.00013   0.00298   1.93822
   D122      -2.19573   0.00005   0.00269  -0.00067   0.00202  -2.19371
   D123      -0.07774  -0.00001   0.00264  -0.00044   0.00220  -0.07553
   D124      -0.50825   0.00003  -0.00266   0.00051  -0.00215  -0.51039
   D125      -2.57572   0.00001  -0.00276   0.00063  -0.00213  -2.57785
   D126       1.56245   0.00006  -0.00234   0.00067  -0.00168   1.56077
   D127       2.52402  -0.00003  -0.00311  -0.00087  -0.00398   2.52004
   D128       0.45654  -0.00006  -0.00320  -0.00075  -0.00396   0.45259
   D129      -1.68848   0.00000  -0.00279  -0.00071  -0.00350  -1.69198
         Item               Value     Threshold  Converged?
 Maximum Force            0.000299     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.063686     0.001800     NO 
 RMS     Displacement     0.011481     0.001200     NO 
 Predicted change in Energy=-2.011560D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.239732   -3.152283    1.613108
      3          6           0       -1.983483   -2.655209    0.955657
      4          6           0       -1.756617   -1.658905    0.020609
      5          7           0       -0.704260   -3.128059    1.285440
      6          6           0        0.233799   -2.435598    0.579054
      7          7           0       -0.369981   -1.517287   -0.206595
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.430267    4.121211    1.197931
     10          6           0       -1.412034    3.379299    0.376597
     11          6           0       -1.287259    2.037516    0.058878
     12          7           0       -0.285736    3.984650   -0.200502
     13          6           0        0.468737    3.039024   -0.830301
     14          7           0       -0.111305    1.826032   -0.693992
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.707334   -0.055386    1.007676
     17          6           0        4.578091   -0.158512    0.017845
     18          6           0        3.213839    0.046101    0.141703
     19          7           0        4.760741   -0.516230   -1.327886
     20          6           0        3.555342   -0.523232   -1.966070
     21          7           0        2.577008   -0.184048   -1.099748
     22          1           0       -4.319342   -3.021823    3.505934
     23          1           0       -3.405191   -1.552846    3.117686
     24          1           0       -2.563216   -3.000531    3.713215
     25          1           0       -4.098193   -2.813865    1.022852
     26          1           0       -3.264847   -4.250375    1.596683
     27          1           0       -2.491539   -1.063980   -0.499089
     28          1           0       -0.511058   -3.876457    1.942635
     29          1           0        1.295815   -2.610639    0.649639
     30          1           0       -1.947967    3.209806    3.142090
     31          1           0       -2.823132    4.748871    3.251603
     32          1           0       -1.099260    4.742984    2.846692
     33          1           0       -3.395767    3.612328    1.100015
     34          1           0       -2.571685    5.132432    0.793659
     35          1           0       -1.948121    1.232191    0.335129
     36          1           0       -0.071979    4.975820   -0.161031
     37          1           0        1.389843    3.251482   -1.350169
     38          1           0        4.711208    1.247291    2.470035
     39          1           0        4.552716   -0.493459    2.825104
     40          1           0        6.085408    0.340292    3.111130
     41          1           0        6.264698   -1.003197    1.022382
     42          1           0        6.416112    0.715030    0.670797
     43          1           0        2.667249    0.347146    1.021154
     44          1           0        5.653541   -0.735057   -1.758088
     45          1           0        3.428603   -0.768126   -3.009055
     46          8           0       -0.081371   -0.340790   -3.180187
     47          1           0       -0.316000   -1.221987   -3.534351
     48          1           0       -0.276213    0.352420   -3.841842
     49         12           0        0.540568   -0.028165   -1.287832
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553916   0.000000
     3  C    2.541121   1.502494   0.000000
     4  C    3.600293   2.639292   1.385064   0.000000
     5  N    3.258529   2.556672   1.403123   2.205825   0.000000
     6  C    4.401036   3.694363   2.259733   2.208362   1.363246
     7  N    4.597695   3.770941   2.291087   1.412245   2.220922
     8  C    6.996065   7.535838   7.082334   6.457001   7.591333
     9  C    7.089469   7.330165   6.795453   5.937141   7.452428
    10  C    6.892411   6.894273   6.089101   5.062506   6.608529
    11  C    5.954375   5.758628   4.828106   3.726297   5.341115
    12  N    8.020522   7.934172   6.950307   5.836274   7.278312
    13  C    7.902336   7.619401   6.451923   5.267522   6.624590
    14  N    6.703858   6.316121   5.129123   3.919501   5.367752
    15  C    9.117429   9.172386   7.923893   7.639023   6.936104
    16  C    9.677592   9.487219   8.118525   7.697801   7.115267
    17  C    8.885256   8.522082   7.082883   6.509970   6.190981
    18  C    7.707289   7.351413   5.913691   5.256152   5.170583
    19  N    9.501476   8.922207   7.434672   6.752784   6.596769
    20  C    8.837052   8.117602   6.615164   5.783905   5.958327
    21  N    7.683970   7.071384   5.579372   4.712823   5.012289
    22  H    1.095033   2.182972   3.477723   4.535703   4.243901
    23  H    1.096284   2.202120   2.812620   3.510119   3.624010
    24  H    1.097473   2.211595   2.838920   4.010723   3.060404
    25  H    2.179918   1.095392   2.121718   2.796677   3.418545
    26  H    2.183889   1.098502   2.144146   3.387400   2.813018
    27  H    4.010808   3.063035   2.215043   1.078950   3.261799
    28  H    3.323845   2.842301   2.152581   3.187967   1.014560
    29  H    5.271671   4.668281   3.293847   3.258653   2.161543
    30  H    6.031798   6.669529   6.259405   5.786589   6.720305
    31  H    7.420332   8.080004   7.797229   7.255094   8.390557
    32  H    7.739642   8.272762   7.687075   7.028730   8.034106
    33  H    6.564860   6.785836   6.426305   5.624751   7.260262
    34  H    8.148972   8.351903   7.811503   6.883619   8.483209
    35  H    4.962941   4.746062   3.936774   2.914453   4.632717
    36  H    8.920363   8.902151   7.945656   6.847670   8.256205
    37  H    8.785592   8.439324   7.182281   5.990922   7.213200
    38  H    9.004280   9.127323   7.895678   7.501894   7.062170
    39  H    8.228015   8.322291   7.133715   7.002224   6.078445
    40  H    9.930031  10.069776   8.872772   8.662878   7.839783
    41  H   10.001194   9.762259   8.412257   8.110178   7.290447
    42  H   10.636793  10.444107   9.054990   8.535327   8.114605
    43  H    7.057873   6.891215   5.536039   4.959428   4.849121
    44  H   10.426298   9.813167   8.329197   7.676438   7.443867
    45  H    9.326031   8.456672   6.969268   6.071150   6.410346
    46  O    7.441138   6.391824   5.106835   3.845643   5.300819
    47  H    7.425801   6.226603   4.999479   3.860571   5.197522
    48  H    8.155819   7.128946   5.914102   4.599517   6.211762
    49  Mg   6.427269   5.697915   4.278485   3.106186   4.216713
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350958   0.000000
     8  C    7.337770   6.636707   0.000000
     9  C    7.104365   6.165236   1.553515   0.000000
    10  C    6.046716   5.040093   2.547692   1.503935   0.000000
    11  C    4.753204   3.680829   3.502551   2.635468   1.384520
    12  N    6.488236   5.502585   3.400795   2.563840   1.402869
    13  C    5.657999   4.674658   4.489915   3.699876   2.260463
    14  N    4.461079   3.388547   4.576342   3.771579   2.291440
    15  C    5.978834   6.444456   8.270343   8.655514   7.610471
    16  C    5.984039   6.367525   9.008973   9.148810   7.929737
    17  C    4.936897   5.136152   8.375396   8.296126   6.966089
    18  C    3.902658   3.925463   7.179139   7.041170   5.706495
    19  N    5.273860   5.346374   9.213270   8.921671   7.495569
    20  C    4.600810   4.414982   8.691545   8.210315   6.737408
    21  N    3.657661   3.355591   7.423611   6.991951   5.548828
    22  H    5.444389   5.625295   7.621946   7.740699   7.695424
    23  H    4.523953   4.501623   5.934172   6.068844   5.984338
    24  H    4.238561   4.730243   7.298148   7.554042   7.291122
    25  H    4.371064   4.134274   7.505999   7.134978   6.781473
    26  H    4.070566   4.370563   8.617243   8.422528   7.945656
    27  H    3.235923   2.189075   6.183516   5.456174   4.655629
    28  H    2.119019   3.194491   8.264220   8.258368   7.477314
    29  H    1.078657   2.168740   7.866085   7.713762   6.579237
    30  H    6.572658   6.004093   1.096307   2.200688   2.822038
    31  H    8.252511   7.565833   1.095187   2.183087   3.483186
    32  H    7.645342   7.003242   1.096985   2.208301   2.838808
    33  H    7.072662   6.097176   2.176977   1.095783   2.124343
    34  H    8.074148   7.075788   2.183243   1.098181   2.142943
    35  H    4.274687   3.216150   3.803116   3.053412   2.213409
    36  H    7.454552   6.500102   3.560176   2.852833   2.152597
    37  H    6.115654   5.210173   5.397243   4.673594   3.293718
    38  H    6.098087   6.373831   7.381210   7.802457   6.813372
    39  H    5.241154   5.871318   8.103545   8.526719   7.521415
    40  H    6.954013   7.491992   9.013983   9.511698   8.539606
    41  H    6.214503   6.767099   9.952218  10.094196   8.863155
    42  H    6.939443   7.197507   9.377235   9.494122   8.274343
    43  H    3.723009   3.769383   6.320270   6.345037   5.123471
    44  H    6.142286   6.269118  10.178533   9.882780   8.450275
    45  H    5.085447   4.779568   9.345543   8.713823   7.217725
    46  O    4.315026   3.210871   7.690265   6.677925   5.316055
    47  H    4.323798   3.341269   8.447391   7.444083   6.137478
    48  H    5.251427   4.088964   7.797807   6.651544   5.314820
    49  Mg   3.061879   2.053207   6.367717   5.676460   4.265418
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204917   0.000000
    13  C    2.208434   1.363850   0.000000
    14  N    1.412235   2.221169   1.351436   0.000000
    15  C    7.153275   7.145794   6.396684   6.377985   0.000000
    16  C    7.362391   7.327925   6.355819   6.347596   1.543338
    17  C    6.263111   6.392987   5.275450   5.141552   2.541149
    18  C    4.922650   5.279802   4.175879   3.863046   3.060586
    19  N    6.709921   6.855352   5.595419   5.442871   3.874690
    20  C    5.840260   6.179977   4.848378   4.536686   4.776113
    21  N    4.605466   5.136340   3.860777   3.381136   4.442205
    22  H    6.831737   8.893723   8.857906   7.671288  10.157268
    23  H    5.170362   7.169744   7.188824   6.065921   8.850485
    24  H    6.353280   8.324473   8.143249   6.980763   8.548266
    25  H    5.689155   7.889944   7.651623   6.353855   9.925556
    26  H    6.768550   8.939833   8.541969   7.219054   9.660670
    27  H    3.373558   5.517552   5.070264   3.749089   8.365802
    28  H    6.255086   8.151123   7.514855   6.295235   7.101831
    29  H    5.350385   6.835341   5.898557   4.844521   5.195527
    30  H    3.364074   3.812652   4.652904   4.472548   7.782060
    31  H    4.461373   4.351947   5.515607   5.609342   9.243350
    32  H    3.889319   3.243806   4.345385   4.692665   7.752950
    33  H    2.830159   3.391498   4.357659   4.146927   9.340049
    34  H    3.430475   2.744325   4.032836   4.381650   9.330582
    35  H    1.077775   3.259824   3.234822   2.187608   7.536305
    36  H    3.187303   1.014726   2.119311   3.194802   7.541363
    37  H    3.259756   2.160286   1.078813   2.171618   6.155038
    38  H    6.513044   6.292405   5.665782   5.796778   1.096997
    39  H    6.939968   7.253852   6.520683   6.286268   1.097020
    40  H    8.158004   8.052312   7.373264   7.421969   1.094401
    41  H    8.197947   8.323596   7.305145   7.183584   2.172523
    42  H    7.839984   7.507619   6.559383   6.760484   2.172253
    43  H    4.406979   4.841901   3.937962   3.584577   2.924937
    44  H    7.691764   7.744464   6.479712   6.397259   4.335630
    45  H    6.286748   6.653809   5.291707   4.961867   5.828673
    46  O    4.195480   5.256398   4.153038   3.298057   7.752114
    47  H    4.947625   6.182599   5.107241   4.171325   8.283360
    48  H    4.367766   5.143203   4.103921   3.479610   8.348129
    49  Mg   3.069465   4.238838   3.101957   2.053200   5.993062
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505188   0.000000
    18  C    2.641539   1.385060   0.000000
    19  N    2.561887   1.404392   2.206539   0.000000
    20  C    3.700421   2.261627   2.209858   1.363933   0.000000
    21  N    3.775809   2.292160   1.414116   2.220604   1.350074
    22  H   10.750594   9.976454   8.802217  10.587337   9.909412
    23  H    9.472732   8.676749   7.431330   9.355219   8.680651
    24  H    9.186720   8.528253   7.443925   9.231727   8.707930
    25  H   10.186158   9.129011   7.900737   9.449117   8.529787
    26  H    9.921940   8.985975   7.908858   9.322392   8.549841
    27  H    8.396971   7.146101   5.847584   7.320006   6.245736
    28  H    7.358202   6.589945   5.701287   7.055444   6.561837
    29  H    5.110676   4.145531   3.315883   4.505869   4.037903
    30  H    8.591905   7.980971   6.756892   8.880923   8.385421
    31  H   10.044150   9.450804   8.260300  10.305734   9.782848
    32  H    8.528543   8.016192   6.926795   8.912129   8.518276
    33  H    9.814637   8.886660   7.571211   9.458769   8.649951
    34  H    9.772482   8.928340   7.730983   9.495936   8.783114
    35  H    7.792058   6.680281   5.300005   7.129616   6.218129
    36  H    7.751089   6.929395   5.932149   7.408060   6.830461
    37  H    5.927524   4.864611   3.978331   5.055601   4.395132
    38  H    2.197209   2.829706   3.017631   4.187680   4.914245
    39  H    2.197293   2.827284   3.047024   4.158259   4.893975
    40  H    2.173481   3.476955   4.141250   4.710970   5.738019
    41  H    1.099644   2.137108   3.344302   2.832452   4.062243
    42  H    1.099724   2.137228   3.313904   2.872454   4.082935
    43  H    3.066648   2.216671   1.078342   3.262838   3.235703
    44  H    2.848560   2.154747   3.189288   1.014914   2.119095
    45  H    4.672766   3.294705   3.261345   2.159715   1.078821
    46  O    7.150438   5.654310   4.695003   5.187277   3.838366
    47  H    7.633578   6.140130   5.251779   5.580311   4.234980
    48  H    7.712780   6.222741   5.304991   5.696089   4.355009
    49  Mg   5.653810   4.245394   3.032402   4.248490   3.129531
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.764982   0.000000
    23  H    7.446278   1.773218   0.000000
    24  H    7.584134   1.768445   1.777461   0.000000
    25  H    7.481957   2.501570   2.541407   3.103071   0.000000
    26  H    7.611374   2.503306   3.099969   2.556189   1.757074
    27  H    5.179309   4.818115   3.762289   4.636688   2.821301
    28  H    5.694394   4.204441   3.893060   2.848429   3.852615
    29  H    3.254251   6.313279   5.413839   4.942635   5.410723
    30  H    7.070136   6.677500   4.980658   6.266818   6.737897
    31  H    8.510550   7.917514   6.329958   7.767489   7.986744
    32  H    7.305133   8.431830   6.710308   7.928181   8.332224
    33  H    7.411171   7.117120   5.545278   7.159040   6.464929
    34  H    7.639305   8.769414   7.126625   8.641121   8.094837
    35  H    4.953927   5.811483   4.197870   5.450298   4.633179
    36  H    5.875590   9.769802   8.030179   9.210767   8.848230
    37  H    3.643479   9.773991   8.126233   8.963939   8.516936
    38  H    4.398510  10.042373   8.610235   8.515088   9.807796
    39  H    4.404954   9.250382   8.033442   7.596752   9.136226
    40  H    5.505932  10.941595   9.677576   9.290979  10.863486
    41  H    4.332839  11.057340   9.909549   9.442562  10.519887
    42  H    4.322255  11.715461  10.372488  10.182830  11.096290
    43  H    2.188272   8.144725   6.699250   6.768449   7.467476
    44  H    3.194070  11.506417  10.320009  10.128308  10.351396
    45  H    2.170672  10.370868   9.211596   9.277631   8.780318
    46  O    3.379316   8.357784   7.223577   7.794406   6.317950
    47  H    3.920982   8.296491   7.341809   7.793613   6.132468
    48  H    3.993463   9.040035   7.864832   8.576220   6.949687
    49  Mg   2.051039   7.453919   6.107557   6.593853   5.883663
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.891449   0.000000
    28  H    2.800509   4.218335   0.000000
    29  H    4.938144   4.249210   2.557133   0.000000
    30  H    7.731543   5.640825   7.329292   7.114212   0.000000
    31  H    9.160803   6.925813   9.025263   8.826004   1.773874
    32  H    9.334495   6.844963   8.686660   8.039850   1.777132
    33  H    7.879461   5.024203   8.069290   7.806350   2.535394
    34  H    9.442584   6.330335   9.312701   8.656411   3.098491
    35  H    5.777873   2.502724   5.545044   5.038788   3.433655
    36  H    9.920012   6.515193   9.109392   7.751285   4.189122
    37  H    9.307413   5.866232   8.078583   6.194557   5.596705
    38  H    9.726486   8.126330   7.335053   5.464647   6.974793
    39  H    8.760008   7.810076   6.153474   4.452247   7.488226
    40  H   10.525922   9.411147   7.915789   6.140613   8.530544
    41  H   10.083958   8.887646   7.417099   5.235704   9.470502
    42  H   10.919408   9.158589   8.407437   6.105567   9.071329
    43  H    7.527164   5.560172   5.365593   3.281363   5.830387
    44  H   10.156259   8.248370   7.846402   5.320219   9.866945
    45  H    8.839749   6.437045   7.049957   4.618407   9.086696
    46  O    6.945348   3.676982   6.239301   4.660088   7.487463
    47  H    6.647882   3.737746   6.089469   4.693833   8.177956
    48  H    7.726267   4.252982   7.169291   5.605747   7.728824
    49  Mg   6.374062   3.299803   5.133341   3.315624   6.025070
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770798   0.000000
    33  H    2.499795   3.098905   0.000000
    34  H    2.500367   2.556296   1.756042   0.000000
    35  H    4.651720   4.399338   2.888906   3.976300   0.000000
    36  H    4.389353   3.186835   3.807482   2.680389   4.216733
    37  H    6.416202   5.102338   5.388476   4.881360   4.249679
    38  H    8.344950   6.791412   8.555314   8.422891   6.993190
    39  H    9.059088   7.704910   9.111082   9.302393   7.172079
    40  H    9.940694   8.430485  10.229540  10.162703   8.546300
    41  H   10.983823   9.517067  10.706712  10.760107   8.539301
    42  H   10.406540   8.799985  10.239704  10.015439   8.386925
    43  H    7.382031   6.069808   6.886785   7.099095   4.749271
    44  H   11.270513   9.839372  10.438318  10.420805   8.126308
    45  H   10.426759   9.228415   9.090922   9.234754   6.640331
    46  O    8.648112   7.950102   6.703170   7.207585   4.279775
    47  H    9.380087   8.769953   7.371086   8.012392   4.864122
    48  H    8.725396   8.043067   6.691828   7.043122   4.584361
    49  Mg   7.398717   6.522819   5.869389   6.375773   3.227394
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554274   0.000000
    38  H    6.610849   5.444466   0.000000
    39  H    7.760015   6.439041   1.783649   0.000000
    40  H    8.373087   7.101165   1.766939   1.768077   0.000000
    41  H    8.792189   6.891698   3.094144   2.537818   2.489975
    42  H    7.806510   5.981745   2.535203   3.094143   2.490987
    43  H    5.506865   3.961074   2.662195   2.741503   4.006476
    44  H    8.242954   5.851325   4.763897   4.719728   5.005214
    45  H    7.304673   4.802676   5.977241   5.947813   6.763421
    46  O    6.114061   4.291604   7.577323   7.586936   8.835933
    47  H    7.060570   5.262364   8.211139   8.042252   9.358480
    48  H    5.913198   4.169980   8.094131   8.275400   9.424128
    49  Mg   5.165729   3.388397   5.756960   5.764553   7.087444
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760353   0.000000
    43  H    3.842533   3.783128   0.000000
    44  H    2.859444   2.929803   4.220579   0.000000
    45  H    4.934691   4.966515   4.250421   2.552717   0.000000
    46  O    7.640220   7.626409   5.067488   5.921742   3.540032
    47  H    8.007325   8.170473   5.666972   6.247210   3.808409
    48  H    8.263285   8.079765   5.684429   6.378607   3.959144
    49  Mg   6.249275   6.237834   3.161494   5.182985   3.442514
                   46         47         48         49
    46  O    0.000000
    47  H    0.978258   0.000000
    48  H    0.977902   1.604647   0.000000
    49  Mg   2.016322   2.684356   2.708311   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.335107   -3.033501   -1.795139
      2          6           0        3.861195   -3.449075   -0.374800
      3          6           0        2.504544   -2.898207   -0.037860
      4          6           0        2.103891   -1.845934    0.768740
      5          7           0        1.316941   -3.373136   -0.614744
      6          6           0        0.264911   -2.628446   -0.170777
      7          7           0        0.705206   -1.673449    0.677284
      8          6           0        3.121886    3.849943   -2.097187
      9          6           0        3.165527    3.846036   -0.544290
     10          6           0        1.973693    3.166714    0.072050
     11          6           0        1.748353    1.847594    0.427069
     12          7           0        0.764138    3.819282    0.353424
     13          6           0       -0.133670    2.921992    0.852321
     14          7           0        0.431136    1.695750    0.913166
     15          6           0       -4.129844    0.036937   -3.225009
     16          6           0       -4.919789   -0.207439   -1.921874
     17          6           0       -4.037589   -0.266799   -0.703765
     18          6           0       -2.674563   -0.087328   -0.535418
     19          7           0       -4.519405   -0.542578    0.586241
     20          6           0       -3.483508   -0.527594    1.473374
     21          7           0       -2.330975   -0.252401    0.826354
     22          1           0        5.331904   -3.443751   -1.987982
     23          1           0        4.392558   -1.942917   -1.890872
     24          1           0        3.664859   -3.412123   -2.577353
     25          1           0        4.577950   -3.087654    0.370534
     26          1           0        3.854201   -4.544543   -0.293523
     27          1           0        2.722104   -1.231024    1.404217
     28          1           0        1.253330   -4.156259   -1.256619
     29          1           0       -0.759997   -2.793684   -0.463630
     30          1           0        3.097488    2.828407   -2.494375
     31          1           0        4.014211    4.347039   -2.492264
     32          1           0        2.243932    4.387038   -2.476795
     33          1           0        4.072933    3.331426   -0.208833
     34          1           0        3.240665    4.877335   -0.174453
     35          1           0        2.432979    1.019036    0.347208
     36          1           0        0.589455    4.809091    0.214021
     37          1           0       -1.140531    3.176386    1.144472
     38          1           0       -3.594957    0.994312   -3.197941
     39          1           0       -3.406863   -0.766161   -3.414181
     40          1           0       -4.818089    0.068973   -4.075307
     41          1           0       -5.484310   -1.147250   -2.007234
     42          1           0       -5.665311    0.590445   -1.791604
     43          1           0       -1.941257    0.154565   -1.288128
     44          1           0       -5.489986   -0.724314    0.820754
     45          1           0       -3.594406   -0.712484    2.530432
     46          8           0       -0.197315   -0.320920    3.446005
     47          1           0       -0.068363   -1.182759    3.890521
     48          1           0       -0.134483    0.407357    4.095588
     49         12           0       -0.381804   -0.111897    1.449051
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2035534      0.1559734      0.1182301
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.1404753072 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12311 LenP2D=   47607.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000935    0.000062    0.000341 Ang=  -0.11 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400887993     A.U. after    8 cycles
            NFock=  8  Conv=0.70D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12311 LenP2D=   47607.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005547   -0.000023101    0.000032847
      3        6          -0.000046674    0.000032530   -0.000047176
      4        6           0.000022721    0.000112442    0.000041094
      5        7           0.000049261   -0.000056266   -0.000026814
      6        6          -0.000088860    0.000080166    0.000069953
      7        7           0.000126133   -0.000170434   -0.000031138
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017532    0.000022679    0.000008516
     10        6          -0.000019395   -0.000011734   -0.000024321
     11        6           0.000030821   -0.000010788    0.000054704
     12        7          -0.000009575    0.000017191   -0.000012552
     13        6          -0.000022976   -0.000055051    0.000014455
     14        7           0.000019077    0.000125534   -0.000073065
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000003149    0.000005814   -0.000016314
     17        6          -0.000001464    0.000009700    0.000005033
     18        6          -0.000028566   -0.000047241    0.000020791
     19        7           0.000021114    0.000012196   -0.000005919
     20        6          -0.000025215   -0.000035429    0.000025604
     21        7           0.000054642    0.000108953   -0.000079551
     22        1           0.000003656   -0.000002020    0.000002566
     23        1           0.000004269   -0.000032748   -0.000006421
     24        1          -0.000022582    0.000008556   -0.000016054
     25        1           0.000021010   -0.000010900    0.000014094
     26        1           0.000005765    0.000029394    0.000000685
     27        1           0.000014232   -0.000019939   -0.000006836
     28        1          -0.000019372    0.000013638   -0.000000482
     29        1          -0.000022247    0.000002883   -0.000013284
     30        1          -0.000001327    0.000026410   -0.000008719
     31        1           0.000006440    0.000004376    0.000001503
     32        1          -0.000017601   -0.000004564    0.000004000
     33        1           0.000026714   -0.000002599    0.000013262
     34        1          -0.000012966   -0.000019031   -0.000001008
     35        1           0.000033752    0.000015440   -0.000015197
     36        1          -0.000014040   -0.000022331    0.000007701
     37        1          -0.000015671   -0.000011354    0.000046211
     38        1           0.000001237   -0.000004217   -0.000005125
     39        1           0.000001389   -0.000002561    0.000000105
     40        1           0.000000811   -0.000003501   -0.000000352
     41        1          -0.000004626   -0.000001569    0.000007969
     42        1           0.000003753   -0.000007132   -0.000000528
     43        1          -0.000000954   -0.000000370   -0.000005708
     44        1          -0.000001961    0.000001415    0.000002100
     45        1          -0.000012291    0.000011431   -0.000000988
     46        8          -0.000060231   -0.000062707   -0.000517181
     47        1          -0.000029077    0.000028745    0.000058989
     48        1           0.000003918    0.000007612    0.000125524
     49       12           0.000003810   -0.000079956    0.000382563
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000517181 RMS     0.000064727

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000342639 RMS     0.000031147
 Search for a local minimum.
 Step number  29 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29
 DE= -3.34D-06 DEPred=-2.01D-06 R= 1.66D+00
 TightC=F SS=  1.41D+00  RLast= 5.87D-02 DXNew= 3.4847D+00 1.7597D-01
 Trust test= 1.66D+00 RLast= 5.87D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00037   0.00073   0.00211   0.00229   0.00231
     Eigenvalues ---    0.00232   0.00260   0.00599   0.00695   0.00932
     Eigenvalues ---    0.01382   0.01444   0.01489   0.01632   0.01802
     Eigenvalues ---    0.01827   0.01858   0.01871   0.01924   0.01948
     Eigenvalues ---    0.02020   0.02187   0.02243   0.02281   0.02487
     Eigenvalues ---    0.02669   0.03162   0.03520   0.03581   0.03821
     Eigenvalues ---    0.04019   0.04043   0.04300   0.04887   0.05296
     Eigenvalues ---    0.05307   0.05343   0.05356   0.05367   0.05405
     Eigenvalues ---    0.05550   0.05554   0.05570   0.05861   0.06782
     Eigenvalues ---    0.08292   0.09407   0.09443   0.09464   0.09631
     Eigenvalues ---    0.10350   0.12108   0.12390   0.12745   0.12863
     Eigenvalues ---    0.12912   0.12932   0.15399   0.15983   0.15988
     Eigenvalues ---    0.15996   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16005   0.16007   0.16019   0.16037   0.16077
     Eigenvalues ---    0.16352   0.17212   0.18835   0.19474   0.22121
     Eigenvalues ---    0.22313   0.22756   0.22790   0.23126   0.23391
     Eigenvalues ---    0.23578   0.23726   0.24491   0.24726   0.25040
     Eigenvalues ---    0.26338   0.27417   0.27938   0.28073   0.31817
     Eigenvalues ---    0.31941   0.32209   0.33710   0.33718   0.33773
     Eigenvalues ---    0.33805   0.33884   0.33975   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34113   0.34137   0.34225   0.34239
     Eigenvalues ---    0.34321   0.34917   0.35753   0.36154   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37640   0.39327   0.39497
     Eigenvalues ---    0.40452   0.42760   0.43011   0.43138   0.45378
     Eigenvalues ---    0.45422   0.45521   0.45565   0.45578   0.46695
     Eigenvalues ---    0.49445   0.49504   0.49957   0.51988   0.53355
     Eigenvalues ---    0.54374   0.54879   0.602671000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-6.52172489D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.99408   -0.90122   -0.62623    0.55206   -0.01869
 Iteration  1 RMS(Cart)=  0.01322715 RMS(Int)=  0.00006977
 Iteration  2 RMS(Cart)=  0.00011562 RMS(Int)=  0.00000282
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000282
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00002   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00001   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00001   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823  -0.00001   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93648  -0.00004   0.00014  -0.00002   0.00011   2.93659
    R2        2.06931   0.00000   0.00001   0.00000   0.00001   2.06932
    R3        2.07168  -0.00003   0.00009  -0.00004   0.00005   2.07173
    R4        2.07392  -0.00003   0.00004  -0.00005   0.00000   2.07392
    R5        2.83930  -0.00001   0.00000  -0.00003  -0.00003   2.83927
    R6        2.06999  -0.00003   0.00007  -0.00003   0.00004   2.07003
    R7        2.07587  -0.00003   0.00007  -0.00006   0.00001   2.07588
    R8        2.61739  -0.00001  -0.00016   0.00004  -0.00012   2.61727
    R9        2.65152   0.00001   0.00040  -0.00009   0.00031   2.65183
   R10        2.66876  -0.00002   0.00017  -0.00011   0.00006   2.66881
   R11        2.03892  -0.00002   0.00006  -0.00002   0.00004   2.03896
   R12        2.57616  -0.00002  -0.00019   0.00005  -0.00014   2.57602
   R13        1.91724  -0.00001   0.00003  -0.00001   0.00002   1.91726
   R14        2.55294  -0.00006   0.00017  -0.00007   0.00010   2.55304
   R15        2.03837  -0.00002   0.00006  -0.00003   0.00003   2.03840
   R16        3.88000  -0.00001  -0.00031  -0.00004  -0.00035   3.87965
   R17        2.93572  -0.00003   0.00010  -0.00011  -0.00001   2.93571
   R18        2.07172  -0.00003   0.00004  -0.00004   0.00000   2.07172
   R19        2.06960   0.00000   0.00002  -0.00001   0.00001   2.06962
   R20        2.07300  -0.00002   0.00009   0.00002   0.00011   2.07311
   R21        2.84203  -0.00001  -0.00020  -0.00005  -0.00026   2.84177
   R22        2.07073  -0.00002   0.00003  -0.00004  -0.00001   2.07072
   R23        2.07526  -0.00002   0.00009   0.00001   0.00010   2.07536
   R24        2.61636   0.00000  -0.00012  -0.00005  -0.00018   2.61618
   R25        2.65104  -0.00004   0.00036  -0.00003   0.00033   2.65137
   R26        2.66874  -0.00002   0.00003   0.00004   0.00006   2.66880
   R27        2.03670  -0.00004   0.00010  -0.00007   0.00003   2.03673
   R28        2.57730  -0.00001  -0.00026   0.00007  -0.00019   2.57712
   R29        1.91755  -0.00002   0.00005  -0.00003   0.00002   1.91758
   R30        2.55384  -0.00007   0.00033  -0.00014   0.00019   2.55403
   R31        2.03866  -0.00004   0.00009  -0.00004   0.00004   2.03871
   R32        3.87998   0.00005  -0.00097   0.00043  -0.00055   3.87944
   R33        2.91649   0.00001  -0.00003   0.00002  -0.00001   2.91648
   R34        2.07302   0.00000  -0.00002   0.00000  -0.00003   2.07300
   R35        2.07307   0.00000   0.00001   0.00001   0.00002   2.07308
   R36        2.06812   0.00000   0.00002  -0.00001   0.00001   2.06813
   R37        2.84439   0.00000   0.00000  -0.00001  -0.00002   2.84438
   R38        2.07803   0.00000   0.00001   0.00000   0.00001   2.07804
   R39        2.07818   0.00000   0.00000  -0.00001  -0.00001   2.07817
   R40        2.61738   0.00000  -0.00009   0.00003  -0.00007   2.61732
   R41        2.65392   0.00001   0.00011  -0.00003   0.00008   2.65400
   R42        2.67229  -0.00001   0.00008  -0.00004   0.00003   2.67232
   R43        2.03777   0.00000   0.00002  -0.00001   0.00001   2.03778
   R44        2.57746   0.00002  -0.00009   0.00004  -0.00004   2.57742
   R45        1.91791   0.00000   0.00000   0.00000   0.00000   1.91791
   R46        2.55127  -0.00003   0.00004  -0.00003   0.00000   2.55127
   R47        2.03868   0.00000   0.00001  -0.00001   0.00000   2.03868
   R48        3.87590  -0.00001  -0.00023   0.00000  -0.00023   3.87567
   R49        1.84864  -0.00004   0.00006  -0.00006  -0.00001   1.84863
   R50        1.84797  -0.00008   0.00006  -0.00004   0.00002   1.84798
   R51        3.81030   0.00034   0.00097   0.00061   0.00158   3.81188
    A1        1.91601   0.00000  -0.00002   0.00002   0.00000   1.91600
    A2        1.94104  -0.00001  -0.00007  -0.00004  -0.00011   1.94093
    A3        1.95298   0.00000  -0.00006  -0.00004  -0.00010   1.95289
    A4        1.88559   0.00000  -0.00003   0.00002  -0.00001   1.88558
    A5        1.87671   0.00000   0.00020   0.00002   0.00021   1.87692
    A6        1.88911   0.00000   0.00000   0.00003   0.00002   1.88913
    A7        1.96308  -0.00001  -0.00005  -0.00023  -0.00028   1.96280
    A8        1.91149   0.00000  -0.00008   0.00002  -0.00006   1.91142
    A9        1.91375   0.00000   0.00009   0.00005   0.00014   1.91389
   A10        1.89364   0.00000   0.00036   0.00002   0.00038   1.89401
   A11        1.92121   0.00000  -0.00026   0.00013  -0.00013   1.92108
   A12        1.85757   0.00000  -0.00005   0.00003  -0.00002   1.85755
   A13        2.30545   0.00005   0.00065  -0.00019   0.00046   2.30590
   A14        2.15070  -0.00005  -0.00057   0.00011  -0.00046   2.15024
   A15        1.82528  -0.00001  -0.00007   0.00003  -0.00004   1.82524
   A16        1.91938   0.00000   0.00007  -0.00002   0.00005   1.91943
   A17        2.22715   0.00001   0.00014  -0.00002   0.00011   2.22726
   A18        2.13650   0.00000  -0.00020   0.00004  -0.00016   2.13634
   A19        1.91174  -0.00001   0.00003  -0.00005  -0.00001   1.91173
   A20        2.18273  -0.00001  -0.00014   0.00001  -0.00013   2.18260
   A21        2.18867   0.00002   0.00010   0.00004   0.00014   2.18881
   A22        1.91674   0.00001   0.00001   0.00001   0.00002   1.91676
   A23        2.16658   0.00000   0.00017  -0.00005   0.00012   2.16670
   A24        2.19987  -0.00001  -0.00018   0.00004  -0.00014   2.19973
   A25        1.85157   0.00001  -0.00005   0.00003  -0.00002   1.85155
   A26        2.20543  -0.00015  -0.00074  -0.00025  -0.00100   2.20443
   A27        2.21560   0.00014   0.00046   0.00007   0.00053   2.21614
   A28        1.93953   0.00000   0.00005   0.00004   0.00009   1.93962
   A29        1.91649   0.00000  -0.00007   0.00000  -0.00007   1.91642
   A30        1.94940   0.00001   0.00015   0.00012   0.00026   1.94966
   A31        1.88638   0.00000   0.00001   0.00004   0.00004   1.88642
   A32        1.88918   0.00000   0.00001  -0.00005  -0.00004   1.88915
   A33        1.88076  -0.00001  -0.00016  -0.00015  -0.00031   1.88045
   A34        1.96983   0.00004   0.00003   0.00021   0.00023   1.97006
   A35        1.90758  -0.00001   0.00005  -0.00001   0.00004   1.90762
   A36        1.91367  -0.00002   0.00012   0.00002   0.00015   1.91382
   A37        1.89510  -0.00002  -0.00031  -0.00026  -0.00057   1.89453
   A38        1.91813  -0.00001   0.00013   0.00004   0.00017   1.91831
   A39        1.85591   0.00001  -0.00002  -0.00001  -0.00004   1.85588
   A40        2.29752   0.00005   0.00010   0.00001   0.00010   2.29762
   A41        2.15959  -0.00003  -0.00006   0.00001  -0.00004   2.15954
   A42        1.82496  -0.00002  -0.00002  -0.00001  -0.00003   1.82493
   A43        1.92038   0.00001   0.00007   0.00003   0.00010   1.92048
   A44        2.22694   0.00001  -0.00026   0.00005  -0.00021   2.22673
   A45        2.13569  -0.00002   0.00017  -0.00007   0.00010   2.13579
   A46        1.91231   0.00000  -0.00001  -0.00003  -0.00004   1.91226
   A47        2.18293  -0.00001   0.00006   0.00001   0.00007   2.18300
   A48        2.18791   0.00001  -0.00005   0.00002  -0.00003   2.18788
   A49        1.91592   0.00002   0.00003   0.00004   0.00007   1.91599
   A50        2.16314  -0.00001   0.00023  -0.00007   0.00016   2.16329
   A51        2.20412  -0.00001  -0.00026   0.00003  -0.00023   2.20389
   A52        1.85121  -0.00001  -0.00007  -0.00003  -0.00010   1.85111
   A53        2.15771  -0.00002  -0.00032  -0.00012  -0.00044   2.15727
   A54        2.27198   0.00003   0.00042   0.00011   0.00054   2.27252
   A55        1.94650  -0.00001   0.00001  -0.00002  -0.00001   1.94649
   A56        1.94659   0.00000   0.00003  -0.00001   0.00002   1.94661
   A57        1.91641   0.00000   0.00000   0.00000   0.00000   1.91641
   A58        1.89844   0.00000   0.00002   0.00000   0.00003   1.89846
   A59        1.87576   0.00000   0.00003   0.00005   0.00008   1.87584
   A60        1.87749   0.00000  -0.00010  -0.00001  -0.00011   1.87737
   A61        1.97096  -0.00001   0.00002  -0.00005  -0.00003   1.97093
   A62        1.90980   0.00000   0.00002  -0.00005  -0.00002   1.90978
   A63        1.90935   0.00000   0.00002   0.00004   0.00006   1.90941
   A64        1.90710   0.00000  -0.00003  -0.00001  -0.00003   1.90707
   A65        1.90719   0.00000  -0.00002   0.00006   0.00004   1.90722
   A66        1.85589   0.00000  -0.00002   0.00001  -0.00001   1.85589
   A67        2.30505  -0.00001   0.00010  -0.00006   0.00004   2.30509
   A68        2.15319   0.00001  -0.00007   0.00005  -0.00002   2.15317
   A69        1.82494   0.00000  -0.00003   0.00001  -0.00002   1.82493
   A70        1.91880   0.00000   0.00004   0.00000   0.00004   1.91884
   A71        2.23120   0.00001  -0.00004   0.00002  -0.00002   2.23118
   A72        2.13311   0.00000  -0.00001  -0.00002  -0.00003   2.13308
   A73        1.91211  -0.00001   0.00001  -0.00003  -0.00002   1.91209
   A74        2.18401   0.00000  -0.00005   0.00002  -0.00003   2.18399
   A75        2.18706   0.00001   0.00004   0.00001   0.00005   2.18711
   A76        1.91653   0.00000   0.00003   0.00001   0.00004   1.91657
   A77        2.16198   0.00002   0.00007   0.00001   0.00007   2.16206
   A78        2.20467  -0.00001  -0.00010  -0.00002  -0.00011   2.20456
   A79        1.85239   0.00002  -0.00005   0.00001  -0.00004   1.85235
   A80        2.11212  -0.00005  -0.00007   0.00001  -0.00008   2.11204
   A81        2.31821   0.00003   0.00013  -0.00002   0.00013   2.31834
   A82        1.92389   0.00008  -0.00035   0.00029  -0.00006   1.92383
   A83        2.15726   0.00001   0.00249   0.00005   0.00254   2.15980
   A84        2.19760  -0.00009  -0.00245  -0.00033  -0.00279   2.19481
   A85        1.94106   0.00002  -0.00055  -0.00040  -0.00095   1.94011
   A86        1.91443   0.00002   0.00029   0.00045   0.00075   1.91518
   A87        1.81831   0.00002   0.00174   0.00058   0.00231   1.82062
   A88        1.93622  -0.00002  -0.00015  -0.00005  -0.00021   1.93601
   A89        1.88971  -0.00005  -0.00084  -0.00016  -0.00100   1.88871
   A90        1.96117   0.00001  -0.00041  -0.00040  -0.00082   1.96036
    D1        3.12566   0.00000   0.00055  -0.00004   0.00051   3.12617
    D2        1.01857   0.00000   0.00019   0.00007   0.00027   1.01884
    D3       -1.01367   0.00000   0.00025   0.00000   0.00025  -1.01343
    D4        1.03988   0.00000   0.00066  -0.00006   0.00059   1.04047
    D5       -1.06721   0.00000   0.00029   0.00006   0.00035  -1.06687
    D6       -3.09946   0.00000   0.00035  -0.00002   0.00033  -3.09913
    D7       -1.07524   0.00000   0.00075  -0.00004   0.00071  -1.07453
    D8        3.10085   0.00000   0.00039   0.00008   0.00047   3.10132
    D9        1.06861   0.00000   0.00044   0.00000   0.00045   1.06906
   D10       -1.80791   0.00000   0.00482   0.00341   0.00823  -1.79968
   D11        1.25968   0.00000   0.00502   0.00231   0.00732   1.26700
   D12        0.30940   0.00000   0.00493   0.00329   0.00822   0.31763
   D13       -2.90619   0.00000   0.00513   0.00219   0.00732  -2.89887
   D14        2.33562   0.00000   0.00493   0.00341   0.00834   2.34396
   D15       -0.87998   0.00000   0.00513   0.00231   0.00744  -0.87254
   D16        3.06822   0.00001  -0.00005  -0.00071  -0.00076   3.06746
   D17       -0.09222  -0.00002   0.00047  -0.00136  -0.00089  -0.09312
   D18       -0.00943   0.00001  -0.00020   0.00024   0.00004  -0.00939
   D19        3.11332  -0.00001   0.00032  -0.00041  -0.00009   3.11323
   D20       -3.08050   0.00001  -0.00009   0.00074   0.00066  -3.07984
   D21        0.07026  -0.00001   0.00015   0.00073   0.00088   0.07114
   D22        0.00437   0.00001   0.00010  -0.00011  -0.00001   0.00436
   D23       -3.12806  -0.00001   0.00034  -0.00013   0.00021  -3.12784
   D24        0.01109  -0.00003   0.00023  -0.00028  -0.00006   0.01103
   D25       -2.98284  -0.00002   0.00245   0.00072   0.00317  -2.97967
   D26       -3.11282   0.00000  -0.00026   0.00033   0.00007  -3.11275
   D27        0.17644   0.00000   0.00196   0.00134   0.00330   0.17974
   D28        0.00248  -0.00003   0.00004  -0.00006  -0.00002   0.00245
   D29       -3.13769  -0.00001   0.00116  -0.00016   0.00099  -3.13670
   D30        3.13487  -0.00001  -0.00021  -0.00005  -0.00025   3.13462
   D31       -0.00530   0.00001   0.00091  -0.00015   0.00076  -0.00454
   D32       -0.00815   0.00003  -0.00016   0.00021   0.00005  -0.00810
   D33        2.98464  -0.00001  -0.00253  -0.00084  -0.00338   2.98126
   D34        3.13198   0.00001  -0.00130   0.00031  -0.00099   3.13099
   D35       -0.15841  -0.00003  -0.00367  -0.00074  -0.00442  -0.16283
   D36        0.87319  -0.00002   0.00114  -0.00092   0.00022   0.87341
   D37        3.02159  -0.00002   0.00077  -0.00094  -0.00017   3.02142
   D38       -1.15876   0.00001   0.00141  -0.00086   0.00055  -1.15821
   D39       -2.09058   0.00000   0.00389   0.00031   0.00420  -2.08639
   D40        0.05782   0.00001   0.00352   0.00029   0.00380   0.06162
   D41        2.16065   0.00004   0.00416   0.00037   0.00453   2.16518
   D42       -1.04674   0.00000   0.00042   0.00008   0.00050  -1.04625
   D43        1.06394   0.00000   0.00007  -0.00012  -0.00005   1.06389
   D44        3.09191   0.00000   0.00014  -0.00013   0.00001   3.09192
   D45       -3.13288   0.00000   0.00042   0.00001   0.00043  -3.13245
   D46       -1.02219   0.00000   0.00007  -0.00019  -0.00012  -1.02232
   D47        1.00578  -0.00001   0.00014  -0.00020  -0.00006   1.00572
   D48        1.06492   0.00000   0.00057   0.00012   0.00070   1.06562
   D49       -3.10758   0.00000   0.00022  -0.00008   0.00014  -3.10744
   D50       -1.07961   0.00000   0.00029  -0.00009   0.00020  -1.07940
   D51        1.56498   0.00002   0.01268   0.00810   0.02078   1.58576
   D52       -1.51769   0.00002   0.01217   0.00793   0.02009  -1.49760
   D53       -0.55279   0.00001   0.01282   0.00816   0.02098  -0.53181
   D54        2.64772   0.00001   0.01231   0.00799   0.02030   2.66802
   D55       -2.57616   0.00002   0.01296   0.00830   0.02126  -2.55491
   D56        0.62435   0.00002   0.01244   0.00813   0.02057   0.64492
   D57       -3.08994  -0.00002  -0.00011  -0.00022  -0.00033  -3.09027
   D58        0.03211   0.00001  -0.00137   0.00019  -0.00118   0.03093
   D59        0.00103  -0.00003   0.00033  -0.00007   0.00026   0.00129
   D60        3.12309   0.00001  -0.00093   0.00034  -0.00059   3.12249
   D61        3.09599   0.00000   0.00043   0.00011   0.00053   3.09652
   D62       -0.05449   0.00001   0.00047   0.00016   0.00063  -0.05386
   D63       -0.00011   0.00000   0.00002  -0.00003  -0.00001  -0.00012
   D64        3.13259   0.00001   0.00007   0.00003   0.00010   3.13269
   D65       -0.00158   0.00004  -0.00056   0.00015  -0.00041  -0.00199
   D66        3.07405   0.00004   0.00000  -0.00044  -0.00044   3.07360
   D67       -3.12484   0.00001   0.00062  -0.00024   0.00039  -3.12445
   D68       -0.04922   0.00001   0.00119  -0.00083   0.00036  -0.04886
   D69       -0.00089   0.00002  -0.00038   0.00013  -0.00026  -0.00114
   D70       -3.13880   0.00001   0.00013   0.00007   0.00020  -3.13859
   D71       -3.13356   0.00002  -0.00043   0.00007  -0.00036  -3.13392
   D72        0.01172   0.00000   0.00008   0.00001   0.00010   0.01181
   D73        0.00148  -0.00004   0.00057  -0.00017   0.00040   0.00189
   D74       -3.06821  -0.00004  -0.00001   0.00049   0.00049  -3.06772
   D75        3.13928  -0.00002   0.00004  -0.00011  -0.00007   3.13922
   D76        0.06959  -0.00002  -0.00053   0.00054   0.00002   0.06961
   D77       -0.29891   0.00001  -0.00022  -0.00039  -0.00061  -0.29952
   D78       -2.43476  -0.00002  -0.00010  -0.00066  -0.00075  -2.43551
   D79        1.68878   0.00002   0.00109  -0.00001   0.00109   1.68986
   D80        2.75968   0.00001   0.00046  -0.00115  -0.00068   2.75900
   D81        0.62383  -0.00002   0.00058  -0.00141  -0.00083   0.62300
   D82       -1.53582   0.00002   0.00177  -0.00076   0.00101  -1.53481
   D83       -1.06611   0.00000   0.00015   0.00002   0.00018  -1.06593
   D84        3.08876   0.00000   0.00016   0.00010   0.00026   3.08902
   D85        1.06200   0.00000   0.00016   0.00009   0.00024   1.06224
   D86        1.06036   0.00000   0.00021   0.00000   0.00022   1.06057
   D87       -1.06796   0.00000   0.00022   0.00008   0.00029  -1.06767
   D88       -3.09472   0.00000   0.00021   0.00007   0.00028  -3.09444
   D89        3.13983   0.00000   0.00010  -0.00002   0.00008   3.13991
   D90        1.01151   0.00000   0.00011   0.00005   0.00016   1.01167
   D91       -1.01526   0.00000   0.00011   0.00005   0.00015  -1.01511
   D92        0.05590   0.00000  -0.00302  -0.00180  -0.00482   0.05108
   D93       -3.08671   0.00000  -0.00327  -0.00107  -0.00434  -3.09105
   D94        2.18573  -0.00001  -0.00300  -0.00190  -0.00490   2.18084
   D95       -0.95687  -0.00001  -0.00325  -0.00117  -0.00442  -0.96129
   D96       -2.07342  -0.00001  -0.00304  -0.00186  -0.00490  -2.07833
   D97        1.06716   0.00000  -0.00329  -0.00113  -0.00442   1.06273
   D98       -3.14047   0.00000   0.00023  -0.00032  -0.00009  -3.14055
   D99        0.01364   0.00000   0.00068   0.00011   0.00079   0.01443
   D100       0.00200   0.00000   0.00045  -0.00095  -0.00050   0.00150
   D101      -3.12708   0.00000   0.00090  -0.00052   0.00038  -3.12670
   D102       3.14088   0.00000  -0.00036   0.00026  -0.00010   3.14078
   D103      -0.00137   0.00000   0.00009  -0.00011  -0.00002  -0.00138
   D104      -0.00149   0.00000  -0.00055   0.00082   0.00027  -0.00122
   D105       3.13945   0.00000  -0.00010   0.00045   0.00035   3.13980
   D106      -0.00180   0.00001  -0.00019   0.00075   0.00056  -0.00124
   D107       3.11089   0.00000   0.00001   0.00070   0.00071   3.11159
   D108       3.12811   0.00001  -0.00061   0.00035  -0.00026   3.12784
   D109      -0.04239  -0.00001  -0.00041   0.00030  -0.00012  -0.04251
   D110       0.00042   0.00001   0.00046  -0.00038   0.00008   0.00049
   D111      -3.14006   0.00000   0.00003  -0.00022  -0.00019  -3.14026
   D112      -3.14052   0.00001   0.00001  -0.00002  -0.00001  -3.14053
   D113       0.00219   0.00000  -0.00042   0.00014  -0.00028   0.00191
   D114       0.00083  -0.00001  -0.00017  -0.00022  -0.00038   0.00044
   D115      -3.10699   0.00001  -0.00039  -0.00016  -0.00055  -3.10754
   D116       3.14127   0.00000   0.00027  -0.00038  -0.00010   3.14117
   D117       0.03345   0.00002   0.00005  -0.00032  -0.00027   0.03319
   D118      -1.16551   0.00002   0.00261   0.00064   0.00325  -1.16226
   D119       0.98574   0.00005   0.00201   0.00042   0.00242   0.98816
   D120       3.10392  -0.00002   0.00053  -0.00011   0.00042   3.10434
   D121       1.93822   0.00001   0.00286   0.00057   0.00344   1.94166
   D122      -2.19371   0.00004   0.00226   0.00035   0.00260  -2.19110
   D123      -0.07553  -0.00004   0.00078  -0.00018   0.00060  -0.07493
   D124      -0.51039   0.00002  -0.00567  -0.00087  -0.00654  -0.51693
   D125      -2.57785   0.00000  -0.00553  -0.00063  -0.00616  -2.58401
   D126       1.56077   0.00006  -0.00447  -0.00018  -0.00465   1.55612
   D127       2.52004  -0.00003  -0.00957  -0.00077  -0.01034   2.50970
   D128       0.45259  -0.00004  -0.00943  -0.00053  -0.00996   0.44262
   D129      -1.69198   0.00001  -0.00837  -0.00009  -0.00846  -1.70044
         Item               Value     Threshold  Converged?
 Maximum Force            0.000343     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.075433     0.001800     NO 
 RMS     Displacement     0.013220     0.001200     NO 
 Predicted change in Energy=-1.666941D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.233389   -3.166313    1.618598
      3          6           0       -1.978122   -2.668927    0.959541
      4          6           0       -1.752571   -1.675298    0.021428
      5          7           0       -0.698016   -3.138016    1.291951
      6          6           0        0.239077   -2.445941    0.584051
      7          7           0       -0.366031   -1.531509   -0.205184
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.442893    4.096624    1.202854
     10          6           0       -1.422106    3.358916    0.381156
     11          6           0       -1.293203    2.018095    0.061442
     12          7           0       -0.297449    3.968619   -0.194986
     13          6           0        0.459867    3.026257   -0.826051
     14          7           0       -0.116351    1.811154   -0.691350
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.707827   -0.055494    1.007872
     17          6           0        4.578786   -0.159992    0.017968
     18          6           0        3.213772    0.038661    0.142741
     19          7           0        4.762533   -0.513159   -1.328863
     20          6           0        3.557045   -0.522959   -1.966791
     21          7           0        2.577588   -0.189932   -1.099347
     22          1           0       -4.318127   -3.022931    3.507614
     23          1           0       -3.411789   -1.552590    3.106339
     24          1           0       -2.562487   -2.989064    3.718489
     25          1           0       -4.092363   -2.838721    1.022969
     26          1           0       -3.252259   -4.264644    1.613137
     27          1           0       -2.488230   -1.083626   -0.500973
     28          1           0       -0.503894   -3.883964    1.951675
     29          1           0        1.301394   -2.618988    0.655319
     30          1           0       -1.929101    3.217047    3.153667
     31          1           0       -2.825880    4.744413    3.252087
     32          1           0       -1.106014    4.758766    2.831325
     33          1           0       -3.401607    3.572410    1.120420
     34          1           0       -2.603023    5.100462    0.787179
     35          1           0       -1.951505    1.210398    0.336939
     36          1           0       -0.086599    4.960362   -0.153979
     37          1           0        1.380513    3.242055   -1.345407
     38          1           0        4.710190    1.246748    2.469554
     39          1           0        4.553520   -0.494019    2.825406
     40          1           0        6.085275    0.341399    3.111210
     41          1           0        6.265966   -1.002851    1.023024
     42          1           0        6.416018    0.715357    0.670771
     43          1           0        2.666237    0.335282    1.023112
     44          1           0        5.656082   -0.727379   -1.759826
     45          1           0        3.430951   -0.765166   -3.010483
     46          8           0       -0.079282   -0.350594   -3.180876
     47          1           0       -0.307527   -1.231170   -3.540697
     48          1           0       -0.281937    0.345646   -3.836993
     49         12           0        0.540714   -0.040441   -1.286583
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553976   0.000000
     3  C    2.540919   1.502479   0.000000
     4  C    3.596961   2.639489   1.385001   0.000000
     5  N    3.261579   2.556485   1.403286   2.205869   0.000000
     6  C    4.402059   3.694218   2.259798   2.208415   1.363171
     7  N    4.595803   3.771008   2.291100   1.412275   2.220921
     8  C    6.996065   7.547753   7.094725   6.471743   7.600850
     9  C    7.062995   7.317648   6.785860   5.931896   7.442617
    10  C    6.869921   6.884085   6.081001   5.057857   6.600301
    11  C    5.935706   5.750404   4.821190   3.722065   5.334218
    12  N    8.000488   7.925660   6.943675   5.832496   7.271568
    13  C    7.886723   7.613433   6.447267   5.264762   6.620037
    14  N    6.689984   6.310860   5.124720   3.916709   5.363404
    15  C    9.117429   9.171303   7.923386   7.639244   6.934590
    16  C    9.677984   9.486598   8.118263   7.697686   7.114596
    17  C    8.885422   8.522328   7.083386   6.510165   6.191632
    18  C    7.704239   7.349551   5.912188   5.255182   5.168564
    19  N    9.504155   8.925331   7.437779   6.754290   6.601223
    20  C    8.838866   8.121104   6.618661   5.785579   5.963512
    21  N    7.682318   7.072024   5.580227   4.713038   5.013890
    22  H    1.095036   2.183024   3.477588   4.533397   4.245893
    23  H    1.096311   2.202113   2.812535   3.504959   3.629069
    24  H    1.097471   2.211576   2.838268   4.006271   3.063743
    25  H    2.179938   1.095411   2.121996   2.798440   3.418116
    26  H    2.184046   1.098507   2.144044   3.389294   2.810090
    27  H    4.005510   3.063565   2.215060   1.078969   3.261896
    28  H    3.329753   2.841849   2.152671   3.187986   1.014573
    29  H    5.273961   4.668161   3.293975   3.258691   2.161557
    30  H    6.043484   6.693646   6.281822   5.811809   6.735606
    31  H    7.415692   8.087888   7.805900   7.266487   8.396584
    32  H    7.753197   8.294776   7.709395   7.050584   8.055761
    33  H    6.520670   6.759206   6.403630   5.609416   7.236618
    34  H    8.117201   8.332358   7.796385   6.871722   8.470913
    35  H    4.943937   4.737244   3.929059   2.909702   4.625147
    36  H    8.899167   8.893097   7.938756   6.843845   8.249138
    37  H    8.771793   8.434489   7.178644   5.988724   7.209802
    38  H    9.003162   9.126866   7.895959   7.503262   7.061275
    39  H    8.228634   8.320667   7.132604   7.001749   6.076252
    40  H    9.930237  10.068239   8.871872   8.662889   7.837670
    41  H   10.002343   9.760791   8.410995   8.108780   7.288917
    42  H   10.636816  10.443984   9.055295   8.535966   8.114422
    43  H    7.051408   6.886317   5.531671   4.956981   4.842961
    44  H   10.430718   9.817579   8.333405   7.678513   7.449771
    45  H    9.329275   8.462111   6.974487   6.073691   6.417922
    46  O    7.439611   6.396219   5.111097   3.848309   5.306480
    47  H    7.433197   6.238891   5.011005   3.869642   5.209897
    48  H    8.147034   7.128000   5.913664   4.597215   6.214104
    49  Mg   6.421516   5.696930   4.277680   3.105287   4.216428
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351012   0.000000
     8  C    7.347336   6.649362   0.000000
     9  C    7.097960   6.162127   1.553511   0.000000
    10  C    6.041280   5.037395   2.547767   1.503798   0.000000
    11  C    4.748539   3.678373   3.511416   2.635316   1.384425
    12  N    6.483930   5.500566   3.391131   2.563839   1.403043
    13  C    5.655271   4.673416   4.484956   3.699751   2.260493
    14  N    4.458232   3.387048   4.580021   3.771495   2.291469
    15  C    5.977585   6.444430   8.270343   8.655112   7.609756
    16  C    5.983402   6.367251   9.009412   9.149445   7.930127
    17  C    4.937519   5.136349   8.376679   8.296187   6.966012
    18  C    3.900874   3.924472   7.183037   7.041929   5.707215
    19  N    5.277930   5.348071   9.213447   8.920642   7.494457
    20  C    4.605819   4.417121   8.692881   8.208925   6.736004
    21  N    3.659514   3.356226   7.427251   6.991418   5.548312
    22  H    5.445020   5.623901   7.622813   7.714693   7.673960
    23  H    4.526460   4.499252   5.934652   6.039506   5.958889
    24  H    4.238920   4.726954   7.287504   7.519953   7.261894
    25  H    4.371304   4.135542   7.527646   7.131067   6.778857
    26  H    4.068921   4.371112   8.627393   8.410363   7.936366
    27  H    3.235952   2.189022   6.201011   5.453445   4.653058
    28  H    2.119036   3.194541   8.272073   8.246832   7.467862
    29  H    1.078676   2.168728   7.874215   7.708367   6.574796
    30  H    6.585846   6.022779   1.096307   2.200752   2.822054
    31  H    8.259151   7.575671   1.095194   2.183041   3.483164
    32  H    7.665984   7.023925   1.097041   2.208528   2.839511
    33  H    7.054277   6.084566   2.176996   1.095777   2.123798
    34  H    8.066412   7.069085   2.183388   1.098234   2.142989
    35  H    4.269489   3.213360   3.818990   3.053124   2.213221
    36  H    7.450107   6.498085   3.543098   2.852921   2.152807
    37  H    6.113836   5.209361   5.389413   4.673580   3.293835
    38  H    6.097699   6.375026   7.380511   7.803392   6.813788
    39  H    5.239093   5.870507   8.104528   8.523877   7.518482
    40  H    6.952254   7.491703   9.013392   9.511740   8.539284
    41  H    6.212777   6.765454   9.952987  10.093622   8.862474
    42  H    6.939448   7.198049   9.377034   9.497178   8.276985
    43  H    3.717403   3.766732   6.326251   6.346906   5.125332
    44  H    6.147452   6.271315  10.177491   9.881391   8.448808
    45  H    5.092518   4.782683   9.346215   8.711559   7.215499
    46  O    4.320475   3.214269   7.697127   6.676937   5.315233
    47  H    4.334511   3.349518   8.459717   7.446237   6.139389
    48  H    5.254525   4.089109   7.795795   6.643766   5.307783
    49  Mg   3.062138   2.053021   6.375169   5.675783   4.264932
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204955   0.000000
    13  C    2.208458   1.363751   0.000000
    14  N    1.412268   2.221223   1.351535   0.000000
    15  C    7.153092   7.144513   6.395625   6.377324   0.000000
    16  C    7.362739   7.328281   6.356221   6.347660   1.543333
    17  C    6.263083   6.392844   5.275420   5.141291   2.541110
    18  C    4.923169   5.280844   4.177114   3.863569   3.060428
    19  N    6.709108   6.853863   5.594034   5.441725   3.874794
    20  C    5.839143   6.178244   4.846724   4.535270   4.776136
    21  N    4.604980   5.135880   3.860480   3.380550   4.442158
    22  H    6.814559   8.874507   8.843221   7.658629  10.156663
    23  H    5.148747   7.147140   7.170721   6.049556   8.856000
    24  H    6.329037   8.297893   8.122287   6.962208   8.543999
    25  H    5.687573   7.888261   7.651119   6.353652   9.927841
    26  H    6.761543   8.932348   8.537374   7.215254   9.654898
    27  H    3.371212   5.515281   5.068341   3.747239   8.366589
    28  H    6.247423   8.143331   7.509710   6.290480   7.099823
    29  H    5.346696   6.831975   5.896729   4.842486   5.194010
    30  H    3.376938   3.800083   4.645614   4.477360   7.768468
    31  H    4.467899   4.344782   5.511751   5.612152   9.243632
    32  H    3.901098   3.230583   4.339351   4.698626   7.766753
    33  H    2.825367   3.394565   4.358671   4.144567   9.328381
    34  H    3.426851   2.749798   4.035608   4.380540   9.341390
    35  H    1.077791   3.259851   3.234903   2.187710   7.536300
    36  H    3.187355   1.014738   2.119215   3.194866   7.539614
    37  H    3.259764   2.160306   1.078837   2.171606   6.153390
    38  H    6.514193   6.291646   5.665061   5.797014   1.096983
    39  H    6.937895   7.250504   6.517935   6.284035   1.097029
    40  H    8.158084   8.051512   7.372632   7.421578   1.094409
    41  H    8.197060   8.323310   7.305038   7.182735   2.172507
    42  H    7.842226   7.510253   6.561744   6.762248   2.172288
    43  H    4.408383   4.844414   3.940663   3.586137   2.924626
    44  H    7.690723   7.742459   6.477838   6.395841   4.335773
    45  H    6.284974   6.651069   5.289043   4.959754   5.828751
    46  O    4.194867   5.255353   4.151987   3.297311   7.751973
    47  H    4.950220   6.183178   5.107238   4.172656   8.283941
    48  H    4.360910   5.137158   4.098990   3.474219   8.348202
    49  Mg   3.068875   4.238710   3.102138   2.052910   5.992815
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505179   0.000000
    18  C    2.641520   1.385025   0.000000
    19  N    2.561907   1.404437   2.206532   0.000000
    20  C    3.700407   2.261630   2.209837   1.363910   0.000000
    21  N    3.775824   2.292179   1.414132   2.220616   1.350075
    22  H   10.750542   9.976428   8.799160  10.590035   9.911474
    23  H    9.476933   8.679093   7.430549   9.357936   8.681097
    24  H    9.184301   8.526153   7.437625   9.233731   8.709349
    25  H   10.187753   9.130961   7.901502   9.452436   8.533163
    26  H    9.917985   8.984319   7.905065   9.325551   8.554689
    27  H    8.396965   7.145986   5.846942   7.320137   6.245664
    28  H    7.357543   6.590966   5.699147   7.061127   6.568254
    29  H    5.110035   4.146586   3.314065   4.511206   4.044350
    30  H    8.581179   7.974309   6.754033   8.876119   8.384780
    31  H   10.044888   9.452080   8.263749  10.305881   9.783845
    32  H    8.539936   8.026588   6.940348   8.918531   8.524239
    33  H    9.805924   8.878790   7.563497   9.452198   8.644406
    34  H    9.782782   8.935461   7.737716   9.499568   8.783715
    35  H    7.792176   6.680151   5.300073   7.129085   6.217381
    36  H    7.751393   6.929172   5.933266   7.406340   6.828561
    37  H    5.927681   4.864327   3.979593   5.053708   4.393033
    38  H    2.197187   2.829569   3.018741   4.186643   4.913529
    39  H    2.197307   2.827352   3.045548   4.159568   4.894789
    40  H    2.173482   3.476931   4.141134   4.711068   5.738045
    41  H    1.099652   2.137083   3.342982   2.833986   4.062948
    42  H    1.099719   2.137244   3.315285   2.870853   4.082143
    43  H    3.066628   2.216631   1.078347   3.262835   3.235682
    44  H    2.848554   2.154773   3.189272   1.014914   2.119099
    45  H    4.672791   3.294734   3.261307   2.159737   1.078821
    46  O    7.150058   5.653895   4.694907   5.186478   3.837523
    47  H    7.632574   6.139021   5.251641   5.577927   4.232453
    48  H    7.714331   6.224389   5.305893   5.698679   4.357741
    49  Mg   5.653654   4.245253   3.032237   4.248412   3.129498
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.763610   0.000000
    23  H    7.444278   1.773238   0.000000
    24  H    7.580703   1.768583   1.777497   0.000000
    25  H    7.483886   2.501672   2.541209   3.103055   0.000000
    26  H    7.612356   2.503392   3.100055   2.556442   1.757080
    27  H    5.178731   4.814374   3.753077   4.630342   2.824181
    28  H    5.696503   4.208407   3.901846   2.856621   3.851251
    29  H    3.256968   6.314884   5.418375   4.944647   5.410735
    30  H    7.071484   6.691043   4.995002   6.263866   6.774356
    31  H    8.513531   7.913516   6.325882   7.752004   8.004802
    32  H    7.314965   8.445700   6.724986   7.933299   8.361233
    33  H    7.404955   7.073700   5.496327   7.106829   6.448972
    34  H    7.641072   8.736811   7.091947   8.604339   8.081111
    35  H    4.953436   5.794408   4.175657   5.426201   4.631336
    36  H    5.875130   9.749157   8.006567   9.182560   8.846301
    37  H    3.643086   9.760961   8.110045   8.945230   8.516890
    38  H    4.398761  10.040828   8.614426   8.508453   9.811656
    39  H    4.404596   9.250239   8.040252   7.593445   9.137708
    40  H    5.505904  10.941052   9.684082   9.286795  10.865460
    41  H    4.332370  11.057890   9.914704   9.442042  10.519762
    42  H    4.322779  11.715133  10.376000  10.179630  11.098720
    43  H    2.188274   8.138285   6.696738   6.756914   7.466791
    44  H    3.194090  11.510879  10.324090  10.132721  10.355380
    45  H    2.170613  10.374550   9.211875   9.281491   8.784567
    46  O    3.378984   8.357337   7.216610   7.792885   6.322017
    47  H    3.920237   8.305058   7.343217   7.801974   6.142983
    48  H    3.994800   9.032241   7.849148   8.567759   6.948292
    49  Mg   2.050917   7.449021   6.099724   6.585968   5.884709
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.895135   0.000000
    28  H    2.795180   4.218408   0.000000
    29  H    4.935722   4.249188   2.557297   0.000000
    30  H    7.752399   5.671403   7.341687   7.123001   0.000000
    31  H    9.166846   6.940137   9.029484   8.831606   1.773907
    32  H    9.354799   6.866460   8.708221   8.059892   1.777153
    33  H    7.853948   5.014164   8.042714   7.788963   2.535478
    34  H    9.423849   6.317868   9.299587   8.651691   3.098659
    35  H    5.770332   2.500544   5.536739   5.034572   3.458482
    36  H    9.911854   6.512912   9.101100   7.747776   4.168271
    37  H    9.304090   5.864449   8.074769   6.193625   5.585324
    38  H    9.721599   8.128464   7.333422   5.463996   6.959186
    39  H    8.753136   7.810165   6.150819   4.449843   7.476908
    40  H   10.519001   9.411884   7.912987   6.138470   8.514775
    41  H   10.078895   8.886228   7.415809   5.233936   9.460777
    42  H   10.916229   9.159419   8.407120   6.105529   9.058932
    43  H    7.519045   5.559197   5.358545   3.275023   5.827605
    44  H   10.161086   8.248724   7.853953   5.326765   9.860828
    45  H    8.848135   6.437062   7.059243   4.627070   9.087625
    46  O    6.954863   3.677260   6.245645   4.665648   7.501755
    47  H    6.665988   3.743949   6.102624   4.703319   8.199430
    48  H    7.731849   4.247302   7.172694   5.610423   7.734819
    49  Mg   6.374865   3.298473   5.133244   3.316402   6.035482
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770646   0.000000
    33  H    2.499811   3.099093   0.000000
    34  H    2.500441   2.556624   1.756055   0.000000
    35  H    4.663891   4.419018   2.880232   3.969860   0.000000
    36  H    4.376251   3.160994   3.813106   2.690315   4.216764
    37  H    6.409974   5.091985   5.390557   4.885709   4.249736
    38  H    8.344961   6.803923   8.545766   8.435910   6.994822
    39  H    9.059734   7.721535   9.095431   9.309603   7.170276
    40  H    9.940577   8.444294  10.217809  10.175281   8.546436
    41  H   10.984600   9.529547  10.696002  10.768706   8.537916
    42  H   10.407170   8.808979  10.234779  10.029248   8.388799
    43  H    7.387295   6.088245   6.878023   7.108285   4.749758
    44  H   11.269582   9.843902  10.431958  10.424193   8.125687
    45  H   10.427041   9.231717   9.086406   9.232371   6.639196
    46  O    8.653664   7.956524   6.702906   7.199217   4.279829
    47  H    9.391038   8.781775   7.373854   8.005584   4.868262
    48  H    8.722147   8.038730   6.687323   7.026997   4.577877
    49  Mg   7.404614   6.534620   5.864150   6.372790   3.226698
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554310   0.000000
    38  H    6.609315   5.442603   0.000000
    39  H    7.756141   6.435985   1.783660   0.000000
    40  H    8.371877   7.100002   1.766986   1.768016   0.000000
    41  H    8.792061   6.891759   3.094121   2.537708   2.490016
    42  H    7.809246   5.983769   2.535320   3.094179   2.490980
    43  H    5.509540   3.963875   2.664715   2.738218   4.006246
    44  H    8.240604   5.848816   4.762305   4.721701   5.005346
    45  H    7.301675   4.799437   5.976207   5.949057   6.763508
    46  O    6.112971   4.290346   7.577460   7.586755   8.835777
    47  H    7.060718   5.261038   8.212227   8.043658   9.358887
    48  H    5.907483   4.166645   8.093568   8.274916   9.424379
    49  Mg   5.165690   3.388732   5.757599   5.763401   7.087209
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760351   0.000000
    43  H    3.840396   3.785427   0.000000
    44  H    2.862184   2.926909   4.220565   0.000000
    45  H    4.935887   4.965300   4.250372   2.552798   0.000000
    46  O    7.639397   7.626294   5.067723   5.920790   3.538735
    47  H    8.005654   8.168935   5.667927   6.244193   3.804538
    48  H    8.265182   8.082031   5.684405   6.381698   3.962646
    49  Mg   6.248121   6.238723   3.161282   5.182937   3.442460
                   46         47         48         49
    46  O    0.000000
    47  H    0.978255   0.000000
    48  H    0.977910   1.604617   0.000000
    49  Mg   2.017160   2.686704   2.707473   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.337015   -3.020158   -1.793893
      2          6           0        3.857488   -3.451132   -0.379977
      3          6           0        2.500951   -2.900973   -0.041485
      4          6           0        2.099823   -1.851951    0.768995
      5          7           0        1.313700   -3.372736   -0.622077
      6          6           0        0.261599   -2.629318   -0.176378
      7          7           0        0.701337   -1.678210    0.676417
      8          6           0        3.119338    3.862655   -2.092354
      9          6           0        3.175153    3.832874   -0.540132
     10          6           0        1.981060    3.156646    0.074900
     11          6           0        1.752016    1.838293    0.430032
     12          7           0        0.772879    3.812513    0.355376
     13          6           0       -0.127499    2.917698    0.853818
     14          7           0        0.433963    1.689828    0.914999
     15          6           0       -4.129408    0.045499   -3.225302
     16          6           0       -4.920146   -0.200285   -1.922919
     17          6           0       -4.038637   -0.261142   -0.704394
     18          6           0       -2.675001   -0.086877   -0.535804
     19          7           0       -4.521979   -0.533383    0.585841
     20          6           0       -3.486369   -0.521045    1.473315
     21          7           0       -2.332575   -0.250929    0.826400
     22          1           0        5.333317   -3.430820   -1.988427
     23          1           0        4.397732   -1.928648   -1.876467
     24          1           0        3.668058   -3.387612   -2.582510
     25          1           0        4.572760   -3.100178    0.371783
     26          1           0        3.847497   -4.547450   -0.311392
     27          1           0        2.717421   -1.240106    1.408051
     28          1           0        1.250581   -4.153212   -1.267236
     29          1           0       -0.763175   -2.793109   -0.470574
     30          1           0        3.080095    2.848128   -2.505978
     31          1           0        4.014165    4.356066   -2.486409
     32          1           0        2.244787    4.415953   -2.456387
     33          1           0        4.079165    3.302552   -0.220369
     34          1           0        3.265027    4.857064   -0.154029
     35          1           0        2.434504    1.007945    0.350250
     36          1           0        0.600780    4.802734    0.215602
     37          1           0       -1.134001    3.174549    1.145143
     38          1           0       -3.594295    1.002687   -3.196734
     39          1           0       -3.406550   -0.757572   -3.415104
     40          1           0       -4.817163    0.078679   -4.075962
     41          1           0       -5.484657   -1.139983   -2.009687
     42          1           0       -5.665717    0.597466   -1.792150
     43          1           0       -1.940544    0.151467   -1.288530
     44          1           0       -5.493315   -0.711251    0.820192
     45          1           0       -3.598280   -0.703902    2.530621
     46          8           0       -0.201714   -0.323409    3.447795
     47          1           0       -0.079817   -1.184399    3.895923
     48          1           0       -0.130713    0.407131    4.093997
     49         12           0       -0.383293   -0.115932    1.449566
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2037881      0.1558900      0.1182772
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.2782926753 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12313 LenP2D=   47611.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000777    0.000087    0.000549 Ang=  -0.11 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400890893     A.U. after    8 cycles
            NFock=  8  Conv=0.90D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12313 LenP2D=   47611.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000037846   -0.000005048    0.000016041
      3        6           0.000065418   -0.000061385    0.000030932
      4        6           0.000027860    0.000143200    0.000003467
      5        7          -0.000063030   -0.000036157   -0.000032673
      6        6          -0.000060496    0.000106835   -0.000038976
      7        7           0.000106897   -0.000168611    0.000065424
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000008955    0.000020324    0.000042052
     10        6           0.000031373    0.000031888   -0.000082183
     11        6           0.000035464   -0.000030652    0.000126404
     12        7          -0.000089762    0.000047659    0.000012229
     13        6           0.000003109   -0.000196696    0.000036034
     14        7          -0.000007782    0.000241531   -0.000125827
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000158    0.000002830   -0.000014181
     17        6           0.000015645   -0.000048178   -0.000018799
     18        6          -0.000043862    0.000041450    0.000006298
     19        7           0.000027443    0.000016978    0.000027570
     20        6          -0.000052950   -0.000006974    0.000008968
     21        7           0.000086202    0.000040520   -0.000048075
     22        1           0.000006441   -0.000002761    0.000006784
     23        1           0.000005254   -0.000045253   -0.000007101
     24        1          -0.000034008    0.000009157   -0.000021690
     25        1           0.000035879   -0.000007389    0.000017678
     26        1          -0.000005126    0.000043615    0.000006649
     27        1           0.000014389   -0.000043315   -0.000004683
     28        1          -0.000012657    0.000012654   -0.000014846
     29        1          -0.000033502    0.000013605    0.000012353
     30        1          -0.000001116    0.000030256   -0.000012316
     31        1           0.000011804    0.000000610   -0.000001546
     32        1          -0.000022776   -0.000013149    0.000005633
     33        1           0.000033202    0.000005278    0.000006432
     34        1           0.000000010   -0.000023117    0.000008672
     35        1           0.000043046    0.000027866   -0.000037678
     36        1          -0.000018274   -0.000033695    0.000004044
     37        1          -0.000032375   -0.000001546    0.000052523
     38        1          -0.000001903    0.000000192   -0.000004630
     39        1          -0.000000474   -0.000001823   -0.000002533
     40        1          -0.000002441   -0.000001953   -0.000003747
     41        1          -0.000001670    0.000000771    0.000008304
     42        1          -0.000000696   -0.000003615    0.000001052
     43        1           0.000000536   -0.000002375   -0.000005769
     44        1          -0.000003737    0.000005188   -0.000002495
     45        1          -0.000003747    0.000009268   -0.000000746
     46        8          -0.000122148    0.000014358   -0.000397001
     47        1           0.000011511    0.000020886    0.000091341
     48        1           0.000030654   -0.000006143    0.000083773
     49       12           0.000038643   -0.000170252    0.000227781
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000397001 RMS     0.000062433

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000228481 RMS     0.000030531
 Search for a local minimum.
 Step number  30 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
 DE= -2.90D-06 DEPred=-1.67D-06 R= 1.74D+00
 TightC=F SS=  1.41D+00  RLast= 6.02D-02 DXNew= 3.4847D+00 1.8073D-01
 Trust test= 1.74D+00 RLast= 6.02D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00042   0.00069   0.00210   0.00228   0.00231
     Eigenvalues ---    0.00232   0.00244   0.00579   0.00652   0.00928
     Eigenvalues ---    0.01387   0.01442   0.01490   0.01631   0.01791
     Eigenvalues ---    0.01828   0.01859   0.01866   0.01930   0.01973
     Eigenvalues ---    0.02017   0.02186   0.02256   0.02282   0.02490
     Eigenvalues ---    0.02694   0.03206   0.03536   0.03587   0.03850
     Eigenvalues ---    0.04033   0.04045   0.04303   0.04839   0.05299
     Eigenvalues ---    0.05307   0.05341   0.05352   0.05367   0.05393
     Eigenvalues ---    0.05550   0.05555   0.05571   0.05923   0.06614
     Eigenvalues ---    0.07922   0.09372   0.09441   0.09466   0.09514
     Eigenvalues ---    0.10005   0.12097   0.12470   0.12805   0.12888
     Eigenvalues ---    0.12917   0.13060   0.14320   0.15982   0.15987
     Eigenvalues ---    0.15996   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16005   0.16007   0.16019   0.16036   0.16070
     Eigenvalues ---    0.16208   0.17026   0.17868   0.19477   0.22049
     Eigenvalues ---    0.22280   0.22757   0.22792   0.23037   0.23195
     Eigenvalues ---    0.23537   0.23659   0.24476   0.24859   0.25241
     Eigenvalues ---    0.26321   0.27425   0.27896   0.28029   0.31819
     Eigenvalues ---    0.31942   0.32213   0.33710   0.33718   0.33773
     Eigenvalues ---    0.33805   0.33884   0.33974   0.34021   0.34022
     Eigenvalues ---    0.34088   0.34112   0.34133   0.34224   0.34239
     Eigenvalues ---    0.34320   0.34824   0.35753   0.36154   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37491   0.39369   0.39386
     Eigenvalues ---    0.40357   0.42772   0.43036   0.43203   0.45412
     Eigenvalues ---    0.45423   0.45518   0.45578   0.45620   0.46828
     Eigenvalues ---    0.49479   0.49530   0.50182   0.51539   0.53350
     Eigenvalues ---    0.54372   0.54914   0.631101000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-5.12162624D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63382   -0.82749   -0.21299    0.39594    0.01072
 Iteration  1 RMS(Cart)=  0.00443580 RMS(Int)=  0.00000674
 Iteration  2 RMS(Cart)=  0.00001110 RMS(Int)=  0.00000234
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000234
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00003   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00002   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00001   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00000   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00000   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93659  -0.00004  -0.00008   0.00001  -0.00007   2.93652
    R2        2.06932   0.00000   0.00000   0.00000   0.00000   2.06932
    R3        2.07173  -0.00005  -0.00005  -0.00001  -0.00006   2.07166
    R4        2.07392  -0.00004  -0.00004  -0.00002  -0.00007   2.07385
    R5        2.83927   0.00000  -0.00001   0.00002   0.00001   2.83928
    R6        2.07003  -0.00004  -0.00004  -0.00002  -0.00006   2.06997
    R7        2.07588  -0.00004  -0.00005  -0.00003  -0.00008   2.07580
    R8        2.61727   0.00001  -0.00004   0.00004   0.00000   2.61727
    R9        2.65183  -0.00008   0.00009  -0.00010  -0.00001   2.65182
   R10        2.66881  -0.00004  -0.00001   0.00000   0.00000   2.66881
   R11        2.03896  -0.00003  -0.00002  -0.00001  -0.00003   2.03892
   R12        2.57602   0.00003  -0.00005   0.00004  -0.00001   2.57601
   R13        1.91726  -0.00002  -0.00002  -0.00001  -0.00002   1.91724
   R14        2.55304  -0.00011  -0.00010  -0.00006  -0.00015   2.55289
   R15        2.03840  -0.00003  -0.00003  -0.00001  -0.00004   2.03836
   R16        3.87965   0.00001  -0.00022  -0.00003  -0.00025   3.87940
   R17        2.93571  -0.00005  -0.00008  -0.00006  -0.00015   2.93556
   R18        2.07172  -0.00003  -0.00004   0.00000  -0.00005   2.07167
   R19        2.06962  -0.00001   0.00000  -0.00001  -0.00001   2.06960
   R20        2.07311  -0.00003  -0.00002   0.00001  -0.00001   2.07309
   R21        2.84177   0.00001  -0.00001  -0.00003  -0.00003   2.84174
   R22        2.07072  -0.00003  -0.00003  -0.00001  -0.00004   2.07068
   R23        2.07536  -0.00002  -0.00002   0.00001   0.00000   2.07536
   R24        2.61618   0.00000  -0.00001   0.00000  -0.00001   2.61617
   R25        2.65137  -0.00010  -0.00002  -0.00003  -0.00005   2.65132
   R26        2.66880   0.00000  -0.00002   0.00004   0.00002   2.66882
   R27        2.03673  -0.00006  -0.00006  -0.00002  -0.00008   2.03665
   R28        2.57712   0.00004   0.00000   0.00003   0.00003   2.57714
   R29        1.91758  -0.00004  -0.00003  -0.00001  -0.00004   1.91754
   R30        2.55403  -0.00016  -0.00007  -0.00009  -0.00016   2.55387
   R31        2.03871  -0.00005  -0.00005  -0.00002  -0.00007   2.03864
   R32        3.87944   0.00010   0.00036   0.00022   0.00058   3.88002
   R33        2.91648   0.00001   0.00003   0.00000   0.00004   2.91651
   R34        2.07300   0.00000  -0.00001   0.00000  -0.00001   2.07299
   R35        2.07308   0.00000   0.00000   0.00001   0.00001   2.07309
   R36        2.06813   0.00000   0.00000  -0.00001  -0.00001   2.06813
   R37        2.84438   0.00000  -0.00001  -0.00001  -0.00002   2.84436
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07817   0.00000  -0.00001  -0.00001  -0.00001   2.07815
   R40        2.61732   0.00001  -0.00001   0.00000  -0.00001   2.61731
   R41        2.65400  -0.00001   0.00002  -0.00002   0.00000   2.65400
   R42        2.67232  -0.00002  -0.00003  -0.00001  -0.00003   2.67229
   R43        2.03778  -0.00001  -0.00001   0.00000   0.00000   2.03778
   R44        2.57742   0.00003   0.00003   0.00002   0.00005   2.57746
   R45        1.91791   0.00000  -0.00001   0.00000  -0.00001   1.91790
   R46        2.55127  -0.00004  -0.00005  -0.00002  -0.00007   2.55120
   R47        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R48        3.87567   0.00001  -0.00008  -0.00006  -0.00014   3.87554
   R49        1.84863  -0.00006  -0.00008  -0.00001  -0.00010   1.84854
   R50        1.84798  -0.00007  -0.00008  -0.00003  -0.00011   1.84787
   R51        3.81188   0.00023   0.00223   0.00018   0.00241   3.81429
    A1        1.91600   0.00001   0.00003   0.00002   0.00005   1.91606
    A2        1.94093  -0.00001  -0.00003  -0.00002  -0.00005   1.94088
    A3        1.95289   0.00000   0.00002  -0.00002   0.00000   1.95288
    A4        1.88558   0.00000   0.00001   0.00000   0.00001   1.88559
    A5        1.87692  -0.00001  -0.00003   0.00000  -0.00003   1.87689
    A6        1.88913   0.00000   0.00000   0.00002   0.00002   1.88915
    A7        1.96280  -0.00001  -0.00003  -0.00007  -0.00011   1.96269
    A8        1.91142   0.00001  -0.00001   0.00001   0.00001   1.91143
    A9        1.91389  -0.00001   0.00007  -0.00003   0.00003   1.91392
   A10        1.89401  -0.00001   0.00005   0.00001   0.00005   1.89407
   A11        1.92108   0.00001  -0.00007   0.00009   0.00002   1.92109
   A12        1.85755   0.00000   0.00000   0.00001   0.00000   1.85755
   A13        2.30590  -0.00002   0.00023  -0.00014   0.00009   2.30599
   A14        2.15024   0.00003  -0.00021   0.00014  -0.00008   2.15016
   A15        1.82524  -0.00001  -0.00002  -0.00002  -0.00003   1.82521
   A16        1.91943   0.00000  -0.00001  -0.00001  -0.00002   1.91941
   A17        2.22726  -0.00001   0.00004  -0.00004   0.00000   2.22726
   A18        2.13634   0.00001  -0.00005   0.00004   0.00000   2.13634
   A19        1.91173  -0.00001  -0.00003   0.00004   0.00001   1.91174
   A20        2.18260   0.00000  -0.00009   0.00001  -0.00007   2.18252
   A21        2.18881   0.00001   0.00011  -0.00005   0.00007   2.18888
   A22        1.91676   0.00001   0.00003  -0.00003   0.00000   1.91676
   A23        2.16670  -0.00001   0.00004  -0.00003   0.00000   2.16670
   A24        2.19973   0.00000  -0.00006   0.00006   0.00000   2.19972
   A25        1.85155   0.00000   0.00003   0.00001   0.00004   1.85159
   A26        2.20443  -0.00014  -0.00100  -0.00046  -0.00145   2.20298
   A27        2.21614   0.00013   0.00086   0.00040   0.00126   2.21740
   A28        1.93962   0.00000   0.00005   0.00001   0.00006   1.93968
   A29        1.91642   0.00000   0.00000  -0.00002  -0.00002   1.91640
   A30        1.94966   0.00001   0.00003   0.00012   0.00015   1.94981
   A31        1.88642   0.00000  -0.00001  -0.00002  -0.00003   1.88639
   A32        1.88915  -0.00001  -0.00001  -0.00004  -0.00005   1.88910
   A33        1.88045  -0.00001  -0.00006  -0.00005  -0.00012   1.88033
   A34        1.97006   0.00005   0.00013   0.00011   0.00025   1.97031
   A35        1.90762  -0.00001  -0.00003   0.00001  -0.00002   1.90760
   A36        1.91382  -0.00002  -0.00002   0.00002   0.00000   1.91382
   A37        1.89453  -0.00002  -0.00002  -0.00011  -0.00013   1.89440
   A38        1.91831  -0.00001  -0.00004  -0.00005  -0.00009   1.91821
   A39        1.85588   0.00001  -0.00003   0.00000  -0.00003   1.85585
   A40        2.29762   0.00004   0.00012   0.00003   0.00015   2.29777
   A41        2.15954  -0.00002  -0.00008  -0.00006  -0.00014   2.15940
   A42        1.82493  -0.00002  -0.00002   0.00003   0.00001   1.82494
   A43        1.92048   0.00001   0.00001  -0.00003  -0.00002   1.92046
   A44        2.22673   0.00002   0.00012   0.00003   0.00015   2.22688
   A45        2.13579  -0.00003  -0.00013   0.00001  -0.00012   2.13567
   A46        1.91226  -0.00001   0.00001  -0.00004  -0.00003   1.91224
   A47        2.18300  -0.00001  -0.00006   0.00004  -0.00002   2.18298
   A48        2.18788   0.00001   0.00006   0.00000   0.00006   2.18794
   A49        1.91599   0.00003   0.00000   0.00003   0.00004   1.91603
   A50        2.16329  -0.00003  -0.00001  -0.00006  -0.00008   2.16322
   A51        2.20389   0.00000   0.00001   0.00003   0.00004   2.20393
   A52        1.85111  -0.00001   0.00000   0.00001   0.00001   1.85112
   A53        2.15727   0.00000  -0.00023  -0.00004  -0.00027   2.15700
   A54        2.27252   0.00001   0.00029  -0.00001   0.00027   2.27279
   A55        1.94649  -0.00001  -0.00002  -0.00001  -0.00003   1.94646
   A56        1.94661   0.00000   0.00000  -0.00001  -0.00002   1.94659
   A57        1.91641   0.00000  -0.00001   0.00001   0.00000   1.91641
   A58        1.89846   0.00000   0.00002   0.00000   0.00002   1.89848
   A59        1.87584   0.00000   0.00003   0.00003   0.00006   1.87590
   A60        1.87737   0.00000  -0.00001  -0.00002  -0.00003   1.87734
   A61        1.97093  -0.00001  -0.00003  -0.00005  -0.00007   1.97086
   A62        1.90978   0.00000  -0.00001  -0.00002  -0.00003   1.90974
   A63        1.90941   0.00000  -0.00001   0.00002   0.00001   1.90942
   A64        1.90707   0.00001   0.00002   0.00002   0.00005   1.90712
   A65        1.90722   0.00000   0.00001   0.00001   0.00003   1.90725
   A66        1.85589   0.00000   0.00001   0.00001   0.00001   1.85590
   A67        2.30509  -0.00002  -0.00003  -0.00009  -0.00011   2.30498
   A68        2.15317   0.00002   0.00003   0.00008   0.00010   2.15328
   A69        1.82493   0.00000   0.00000   0.00000   0.00000   1.82493
   A70        1.91884  -0.00001  -0.00001  -0.00002  -0.00003   1.91882
   A71        2.23118   0.00001   0.00001  -0.00001   0.00001   2.23119
   A72        2.13308   0.00000  -0.00001   0.00003   0.00002   2.13310
   A73        1.91209  -0.00001  -0.00002   0.00002   0.00000   1.91209
   A74        2.18399   0.00001   0.00000   0.00001   0.00001   2.18400
   A75        2.18711   0.00000   0.00002  -0.00003  -0.00001   2.18710
   A76        1.91657  -0.00001  -0.00001  -0.00003  -0.00004   1.91653
   A77        2.16206   0.00001   0.00007   0.00002   0.00009   2.16215
   A78        2.20456   0.00000  -0.00006   0.00001  -0.00005   2.20451
   A79        1.85235   0.00002   0.00003   0.00003   0.00007   1.85241
   A80        2.11204  -0.00005  -0.00029  -0.00019  -0.00047   2.11157
   A81        2.31834   0.00003   0.00024   0.00016   0.00039   2.31873
   A82        1.92383   0.00008   0.00037   0.00011   0.00048   1.92430
   A83        2.15980  -0.00006   0.00095  -0.00020   0.00075   2.16055
   A84        2.19481  -0.00003  -0.00157   0.00014  -0.00143   2.19338
   A85        1.94011   0.00002  -0.00033   0.00029  -0.00003   1.94008
   A86        1.91518   0.00002   0.00041   0.00050   0.00090   1.91608
   A87        1.82062   0.00002   0.00171  -0.00043   0.00128   1.82190
   A88        1.93601  -0.00002   0.00022  -0.00073  -0.00050   1.93551
   A89        1.88871  -0.00006  -0.00170  -0.00008  -0.00179   1.88693
   A90        1.96036   0.00002  -0.00028   0.00048   0.00020   1.96055
    D1        3.12617   0.00000   0.00002  -0.00001   0.00001   3.12618
    D2        1.01884   0.00000  -0.00002   0.00003   0.00001   1.01885
    D3       -1.01343   0.00000  -0.00005   0.00003  -0.00002  -1.01344
    D4        1.04047  -0.00001   0.00000  -0.00001  -0.00001   1.04046
    D5       -1.06687   0.00000  -0.00003   0.00002  -0.00001  -1.06688
    D6       -3.09913   0.00000  -0.00006   0.00002  -0.00004  -3.09917
    D7       -1.07453   0.00000   0.00002  -0.00001   0.00001  -1.07452
    D8        3.10132   0.00000  -0.00002   0.00002   0.00001   3.10133
    D9        1.06906   0.00000  -0.00005   0.00003  -0.00002   1.06904
   D10       -1.79968   0.00000   0.00071   0.00098   0.00169  -1.79799
   D11        1.26700   0.00000   0.00064   0.00072   0.00136   1.26836
   D12        0.31763   0.00000   0.00071   0.00096   0.00167   0.31930
   D13       -2.89887   0.00000   0.00064   0.00069   0.00134  -2.89753
   D14        2.34396   0.00000   0.00070   0.00101   0.00171   2.34567
   D15       -0.87254   0.00000   0.00063   0.00075   0.00138  -0.87116
   D16        3.06746   0.00000   0.00007  -0.00033  -0.00026   3.06720
   D17       -0.09312  -0.00002  -0.00041  -0.00060  -0.00101  -0.09412
   D18       -0.00939   0.00000   0.00013  -0.00010   0.00003  -0.00936
   D19        3.11323  -0.00002  -0.00034  -0.00038  -0.00072   3.11251
   D20       -3.07984   0.00002   0.00006   0.00039   0.00046  -3.07939
   D21        0.07114   0.00000  -0.00024   0.00041   0.00017   0.07131
   D22        0.00436   0.00001   0.00002   0.00018   0.00021   0.00457
   D23       -3.12784   0.00000  -0.00028   0.00020  -0.00008  -3.12792
   D24        0.01103  -0.00002  -0.00024  -0.00001  -0.00025   0.01078
   D25       -2.97967  -0.00002   0.00038   0.00028   0.00065  -2.97901
   D26       -3.11275   0.00001   0.00020   0.00025   0.00045  -3.11230
   D27        0.17974   0.00000   0.00082   0.00054   0.00136   0.18109
   D28        0.00245  -0.00003  -0.00018  -0.00020  -0.00038   0.00207
   D29       -3.13670  -0.00002   0.00012  -0.00010   0.00002  -3.13668
   D30        3.13462  -0.00001   0.00012  -0.00021  -0.00009   3.13452
   D31       -0.00454   0.00000   0.00042  -0.00011   0.00031  -0.00423
   D32       -0.00810   0.00003   0.00026   0.00013   0.00038  -0.00772
   D33        2.98126   0.00000  -0.00058  -0.00026  -0.00084   2.98042
   D34        3.13099   0.00002  -0.00005   0.00002  -0.00003   3.13096
   D35       -0.16283  -0.00001  -0.00089  -0.00037  -0.00126  -0.16408
   D36        0.87341  -0.00002   0.00000   0.00013   0.00013   0.87354
   D37        3.02142  -0.00002   0.00034  -0.00025   0.00010   3.02152
   D38       -1.15821   0.00003   0.00119   0.00033   0.00152  -1.15669
   D39       -2.08639  -0.00001   0.00086   0.00054   0.00140  -2.08499
   D40        0.06162  -0.00001   0.00121   0.00016   0.00137   0.06299
   D41        2.16518   0.00004   0.00205   0.00074   0.00279   2.16797
   D42       -1.04625   0.00000  -0.00015  -0.00045  -0.00060  -1.04685
   D43        1.06389   0.00000  -0.00011  -0.00051  -0.00062   1.06327
   D44        3.09192   0.00000  -0.00018  -0.00048  -0.00066   3.09126
   D45       -3.13245   0.00000  -0.00017  -0.00042  -0.00059  -3.13304
   D46       -1.02232   0.00000  -0.00013  -0.00047  -0.00060  -1.02292
   D47        1.00572  -0.00001  -0.00020  -0.00045  -0.00065   1.00507
   D48        1.06562   0.00000  -0.00011  -0.00041  -0.00052   1.06509
   D49       -3.10744   0.00000  -0.00007  -0.00047  -0.00054  -3.10798
   D50       -1.07940   0.00000  -0.00013  -0.00044  -0.00058  -1.07999
   D51        1.58576   0.00001   0.00073   0.00284   0.00357   1.58933
   D52       -1.49760   0.00001   0.00037   0.00287   0.00325  -1.49436
   D53       -0.53181   0.00000   0.00070   0.00283   0.00353  -0.52828
   D54        2.66802   0.00001   0.00035   0.00286   0.00320   2.67122
   D55       -2.55491   0.00001   0.00077   0.00291   0.00368  -2.55123
   D56        0.64492   0.00001   0.00041   0.00294   0.00335   0.64828
   D57       -3.09027  -0.00003  -0.00045  -0.00024  -0.00069  -3.09096
   D58        0.03093   0.00002  -0.00022   0.00003  -0.00019   0.03075
   D59        0.00129  -0.00003  -0.00014  -0.00027  -0.00042   0.00087
   D60        3.12249   0.00001   0.00008   0.00001   0.00009   3.12258
   D61        3.09652   0.00000   0.00014   0.00023   0.00037   3.09689
   D62       -0.05386   0.00001   0.00058   0.00006   0.00064  -0.05322
   D63       -0.00012   0.00000  -0.00014   0.00026   0.00011  -0.00001
   D64        3.13269   0.00001   0.00030   0.00009   0.00038   3.13307
   D65       -0.00199   0.00005   0.00038   0.00019   0.00057  -0.00142
   D66        3.07360   0.00004   0.00130  -0.00056   0.00075   3.07436
   D67       -3.12445   0.00001   0.00016  -0.00007   0.00009  -3.12436
   D68       -0.04886   0.00000   0.00109  -0.00081   0.00027  -0.04858
   D69       -0.00114   0.00003   0.00039  -0.00015   0.00024  -0.00090
   D70       -3.13859   0.00001   0.00068  -0.00011   0.00057  -3.13803
   D71       -3.13392   0.00002  -0.00005   0.00002  -0.00003  -3.13395
   D72        0.01181   0.00000   0.00024   0.00006   0.00030   0.01211
   D73        0.00189  -0.00005  -0.00047  -0.00002  -0.00049   0.00140
   D74       -3.06772  -0.00004  -0.00144   0.00079  -0.00066  -3.06838
   D75        3.13922  -0.00003  -0.00076  -0.00006  -0.00082   3.13839
   D76        0.06961  -0.00001  -0.00174   0.00075  -0.00099   0.06862
   D77       -0.29952   0.00002   0.00317  -0.00136   0.00181  -0.29770
   D78       -2.43551  -0.00001   0.00272  -0.00169   0.00103  -2.43448
   D79        1.68986   0.00001   0.00408  -0.00176   0.00231   1.69218
   D80        2.75900   0.00000   0.00432  -0.00229   0.00202   2.76102
   D81        0.62300  -0.00002   0.00387  -0.00263   0.00124   0.62424
   D82       -1.53481   0.00000   0.00522  -0.00270   0.00253  -1.53228
   D83       -1.06593   0.00000   0.00005   0.00010   0.00015  -1.06578
   D84        3.08902   0.00000   0.00004   0.00011   0.00015   3.08917
   D85        1.06224   0.00000   0.00004   0.00010   0.00015   1.06239
   D86        1.06057   0.00000   0.00006   0.00009   0.00015   1.06072
   D87       -1.06767   0.00000   0.00005   0.00010   0.00015  -1.06751
   D88       -3.09444   0.00000   0.00005   0.00009   0.00014  -3.09430
   D89        3.13991   0.00000   0.00003   0.00006   0.00009   3.14000
   D90        1.01167   0.00000   0.00003   0.00007   0.00010   1.01177
   D91       -1.01511   0.00000   0.00003   0.00006   0.00009  -1.01501
   D92        0.05108   0.00000  -0.00061  -0.00113  -0.00174   0.04934
   D93       -3.09105   0.00000  -0.00054  -0.00159  -0.00213  -3.09318
   D94        2.18084   0.00000  -0.00063  -0.00116  -0.00179   2.17905
   D95       -0.96129  -0.00001  -0.00056  -0.00162  -0.00218  -0.96347
   D96       -2.07833   0.00000  -0.00059  -0.00113  -0.00173  -2.08005
   D97        1.06273   0.00000  -0.00053  -0.00159  -0.00212   1.06062
   D98       -3.14055   0.00001  -0.00019   0.00034   0.00015  -3.14040
   D99        0.01443   0.00000   0.00009  -0.00001   0.00008   0.01451
   D100       0.00150   0.00001  -0.00024   0.00073   0.00049   0.00199
   D101      -3.12670   0.00000   0.00004   0.00038   0.00042  -3.12628
   D102       3.14078  -0.00001   0.00022  -0.00033  -0.00011   3.14067
   D103      -0.00138   0.00000   0.00006  -0.00003   0.00003  -0.00136
   D104      -0.00122  -0.00001   0.00027  -0.00068  -0.00041  -0.00163
   D105       3.13980  -0.00001   0.00011  -0.00038  -0.00027   3.13953
   D106      -0.00124  -0.00001   0.00013  -0.00052  -0.00039  -0.00164
   D107       3.11159  -0.00002  -0.00037  -0.00028  -0.00066   3.11094
   D108       3.12784   0.00000  -0.00013  -0.00020  -0.00033   3.12752
   D109      -0.04251   0.00000  -0.00063   0.00005  -0.00059  -0.04310
   D110       0.00049   0.00000  -0.00020   0.00038   0.00018   0.00067
   D111      -3.14026   0.00000  -0.00033   0.00034   0.00001  -3.14025
   D112      -3.14053   0.00000  -0.00004   0.00008   0.00004  -3.14048
   D113       0.00191   0.00000  -0.00017   0.00004  -0.00013   0.00178
   D114       0.00044   0.00001   0.00004   0.00008   0.00012   0.00057
   D115      -3.10754   0.00001   0.00065  -0.00020   0.00045  -3.10708
   D116       3.14117   0.00001   0.00018   0.00013   0.00030   3.14147
   D117       0.03319   0.00001   0.00078  -0.00015   0.00063   0.03382
   D118      -1.16226   0.00001   0.00184   0.00062   0.00246  -1.15980
   D119       0.98816   0.00004   0.00186   0.00084   0.00270   0.99087
   D120       3.10434  -0.00003  -0.00036   0.00054   0.00019   3.10453
   D121       1.94166   0.00001   0.00117   0.00093   0.00210   1.94376
   D122      -2.19110   0.00003   0.00119   0.00115   0.00235  -2.18876
   D123      -0.07493  -0.00004  -0.00103   0.00086  -0.00017  -0.07510
   D124      -0.51693   0.00000  -0.00484   0.00176  -0.00308  -0.52002
   D125      -2.58401   0.00000  -0.00455   0.00168  -0.00287  -2.58688
   D126       1.55612   0.00004  -0.00346   0.00234  -0.00112   1.55500
   D127       2.50970  -0.00002  -0.00776   0.00228  -0.00549   2.50421
   D128       0.44262  -0.00002  -0.00747   0.00220  -0.00527   0.43735
   D129      -1.70044   0.00003  -0.00638   0.00286  -0.00352  -1.70396
         Item               Value     Threshold  Converged?
 Maximum Force            0.000228     0.000450     YES
 RMS     Force            0.000031     0.000300     YES
 Maximum Displacement     0.022050     0.001800     NO 
 RMS     Displacement     0.004435     0.001200     NO 
 Predicted change in Energy=-6.190642D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.231575   -3.169799    1.620070
      3          6           0       -1.976026   -2.672968    0.961118
      4          6           0       -1.749984   -1.680302    0.022107
      5          7           0       -0.696057   -3.141385    1.294976
      6          6           0        0.241414   -2.449674    0.587225
      7          7           0       -0.363304   -1.536496   -0.203622
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.446625    4.089193    1.204504
     10          6           0       -1.425362    3.352537    0.382483
     11          6           0       -1.293892    2.011610    0.064286
     12          7           0       -0.303008    3.964060   -0.196149
     13          6           0        0.455401    3.022609   -0.827294
     14          7           0       -0.117997    1.806498   -0.690521
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.708440   -0.054314    1.007782
     17          6           0        4.579685   -0.158822    0.017565
     18          6           0        3.214344    0.037285    0.142726
     19          7           0        4.764081   -0.508604   -1.330061
     20          6           0        3.558556   -0.519451   -1.967957
     21          7           0        2.578561   -0.190153   -1.099759
     22          1           0       -4.318225   -3.022586    3.507700
     23          1           0       -3.412677   -1.552572    3.103534
     24          1           0       -2.562856   -2.986792    3.720099
     25          1           0       -4.090209   -2.844389    1.022813
     26          1           0       -3.249529   -4.268115    1.617289
     27          1           0       -2.485380   -1.089783   -0.501930
     28          1           0       -0.502313   -3.886530    1.955700
     29          1           0        1.303700   -2.622362    0.659493
     30          1           0       -1.924343    3.219350    3.157375
     31          1           0       -2.826244    4.743880    3.252075
     32          1           0       -1.107656    4.762631    2.826654
     33          1           0       -3.403384    3.560742    1.126840
     34          1           0       -2.612097    5.090741    0.785417
     35          1           0       -1.949849    1.202706    0.341672
     36          1           0       -0.094225    4.956272   -0.156444
     37          1           0        1.374964    3.239817   -1.347905
     38          1           0        4.709491    1.246357    2.469958
     39          1           0        4.553974   -0.494743    2.824764
     40          1           0        6.085049    0.341564    3.111477
     41          1           0        6.267116   -1.001362    1.022528
     42          1           0        6.416275    0.717151    0.671363
     43          1           0        2.666315    0.331325    1.023652
     44          1           0        5.658022   -0.720141   -1.761529
     45          1           0        3.432802   -0.759581   -3.012168
     46          8           0       -0.079847   -0.352639   -3.181163
     47          1           0       -0.305781   -1.232751   -3.543433
     48          1           0       -0.286810    0.345424   -3.833904
     49         12           0        0.541333   -0.044703   -1.285538
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553940   0.000000
     3  C    2.540803   1.502485   0.000000
     4  C    3.596209   2.639545   1.384999   0.000000
     5  N    3.262049   2.556432   1.403281   2.205838   0.000000
     6  C    4.402018   3.694184   2.259800   2.208383   1.363168
     7  N    4.595271   3.771009   2.291083   1.412273   2.220853
     8  C    6.996065   7.550663   7.098275   6.476129   7.603895
     9  C    7.054964   7.313125   6.782884   5.930467   7.440022
    10  C    6.862893   6.880035   6.078219   5.056156   6.598147
    11  C    5.928922   5.746484   4.818183   3.720217   5.331545
    12  N    7.995050   7.922569   6.941786   5.830969   7.270852
    13  C    7.882538   7.611130   6.445917   5.263324   6.620023
    14  N    6.685610   6.308464   5.123065   3.915226   5.362639
    15  C    9.117429   9.170809   7.922691   7.637949   6.934079
    16  C    9.678895   9.487097   8.118531   7.696979   7.115481
    17  C    8.886694   8.523485   7.084390   6.509964   6.193619
    18  C    7.704254   7.349680   5.912290   5.254446   5.169415
    19  N    9.507061   8.928367   7.440633   6.755314   6.605714
    20  C    8.841561   8.124294   6.621836   5.786927   5.968500
    21  N    7.683226   7.073432   5.581742   4.713325   5.016737
    22  H    1.095036   2.183032   3.477529   4.532874   4.246218
    23  H    1.096278   2.202018   2.812329   3.503720   3.629771
    24  H    1.097436   2.211515   2.838103   4.005349   3.064321
    25  H    2.179889   1.095382   2.122018   2.798779   3.417975
    26  H    2.184007   1.098466   2.144030   3.389692   2.809560
    27  H    4.004603   3.063683   2.215045   1.078951   3.261843
    28  H    3.330717   2.841693   2.152616   3.187931   1.014561
    29  H    5.274079   4.668095   3.293956   3.258638   2.161539
    30  H    6.046914   6.700253   6.288531   5.819527   6.740636
    31  H    7.415133   8.090367   7.809032   7.270567   8.399127
    32  H    7.756556   8.300019   7.715077   7.056164   8.061570
    33  H    6.507618   6.750775   6.397182   5.605596   7.230242
    34  H    8.107550   8.325678   7.791703   6.868254   8.467513
    35  H    4.935793   4.732433   3.924952   2.907543   4.620813
    36  H    8.893741   8.889994   7.936965   6.842334   8.248689
    37  H    8.768536   8.432808   7.177865   5.987471   7.210665
    38  H    9.002338   9.126076   7.895179   7.502142   7.060652
    39  H    8.228902   8.319975   7.131532   7.000023   6.075178
    40  H    9.930073  10.067445   8.870873   8.661402   7.836709
    41  H   10.003799   9.761367   8.411149   8.107755   7.289698
    42  H   10.637486  10.444589   9.055804   8.535637   8.115569
    43  H    7.049644   6.884670   5.530011   4.955142   4.841371
    44  H   10.434523   9.821454   8.336967   7.679962   7.455129
    45  H    9.332855   8.466445   6.978788   6.075840   6.424325
    46  O    7.438970   6.397000   5.112525   3.848764   5.309674
    47  H    7.436054   6.242931   5.015468   3.872867   5.215879
    48  H    8.142477   7.125607   5.912392   4.594918   6.215363
    49  Mg   6.419454   5.695930   4.276954   3.104071   4.216589
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350932   0.000000
     8  C    7.350530   6.653674   0.000000
     9  C    7.096715   6.162095   1.553431   0.000000
    10  C    6.040340   5.037273   2.547899   1.503782   0.000000
    11  C    4.746966   3.677883   3.513182   2.635382   1.384419
    12  N    6.484293   5.500891   3.389587   2.563704   1.403016
    13  C    5.656194   4.673829   4.484403   3.699670   2.260460
    14  N    4.458341   3.387160   4.581153   3.771515   2.291457
    15  C    5.976357   6.442827   8.270343   8.654911   7.609665
    16  C    5.983560   6.366352   9.009398   9.149450   7.930243
    17  C    4.938939   5.136151   8.376909   8.295993   6.965874
    18  C    3.901392   3.923813   7.184259   7.042152   5.707473
    19  N    5.281880   5.349345   9.212781   8.919531   7.493358
    20  C    4.610656   4.419077   8.692573   8.207698   6.734708
    21  N    3.662459   3.357122   7.428198   6.991060   5.547890
    22  H    5.444971   5.623503   7.622524   7.706166   7.666670
    23  H    4.526475   4.498468   5.934647   6.030679   5.950936
    24  H    4.238788   4.726201   7.285512   7.510745   7.254010
    25  H    4.371327   4.135765   7.532403   7.128039   6.775937
    26  H    4.068715   4.371242   8.629898   8.405929   7.932633
    27  H    3.235887   2.189006   6.206558   5.453000   4.651885
    28  H    2.119058   3.194472   8.274514   8.243591   7.465327
    29  H    1.078655   2.168634   7.877039   7.707590   6.574490
    30  H    6.590448   6.029197   1.096283   2.200707   2.822543
    31  H    8.261910   7.579646   1.095186   2.182951   3.483227
    32  H    7.671530   7.029625   1.097034   2.208558   2.839590
    33  H    7.049882   6.082273   2.176894   1.095756   2.123674
    34  H    8.064718   7.067924   2.183317   1.098232   2.142908
    35  H    4.266358   3.212118   3.822150   3.053370   2.213261
    36  H    7.450754   6.498512   3.540010   2.852681   2.152750
    37  H    6.115552   5.210002   5.388165   4.673411   3.293747
    38  H    6.096642   6.373817   7.380016   7.803403   6.813954
    39  H    5.237032   5.868219   8.105308   8.523268   7.517895
    40  H    6.950607   7.489876   9.013129   9.511610   8.539299
    41  H    6.212582   6.764043   9.953251  10.093371   8.862296
    42  H    6.940084   7.197723   9.376470   9.497679   8.277680
    43  H    3.715450   3.764777   6.328589   6.347947   5.126464
    44  H    6.152038   6.272947  10.176198   9.879896   8.447355
    45  H    5.098726   4.785598   9.345359   8.709684   7.213524
    46  O    4.324525   3.216771   7.698414   6.675745   5.313972
    47  H    4.340813   3.354088   8.463111   7.446422   6.139311
    48  H    5.257184   4.089795   7.792214   6.638235   5.302542
    49  Mg   3.062855   2.052890   6.377608   5.676028   4.265139
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204935   0.000000
    13  C    2.208407   1.363766   0.000000
    14  N    1.412280   2.221195   1.351451   0.000000
    15  C    7.151204   7.146888   6.398023   6.377180   0.000000
    16  C    7.361446   7.330367   6.358410   6.347773   1.543352
    17  C    6.261939   6.394101   5.276838   5.141215   2.541063
    18  C    4.922226   5.282629   4.179099   3.863795   3.060172
    19  N    6.707811   6.853165   5.593475   5.440900   3.874844
    20  C    5.838025   6.176800   4.845294   4.534195   4.776094
    21  N    4.604200   5.135897   3.860555   3.380164   4.441929
    22  H    6.807850   8.868692   8.838782   7.654216  10.156653
    23  H    5.140980   7.140811   7.165592   6.044263   8.856650
    24  H    6.321334   8.292060   8.117977   6.957480   8.543708
    25  H    5.684971   7.885667   7.648996   6.351751   9.927624
    26  H    6.758053   8.929683   8.535640   7.213418   9.653783
    27  H    3.370294   5.513400   5.066145   3.745466   8.365303
    28  H    6.244366   8.142600   7.509891   6.289733   7.099778
    29  H    5.345601   6.833344   5.898800   4.843403   5.192723
    30  H    3.379838   3.798611   4.645371   4.479435   7.765300
    31  H    4.469385   4.343395   5.511190   5.613099   9.243690
    32  H    3.903008   3.228391   4.338451   4.699858   7.770085
    33  H    2.824674   3.394893   4.358721   4.144145   9.325010
    34  H    3.426185   2.750414   4.035784   4.380090   9.344299
    35  H    1.077751   3.259818   3.234773   2.187617   7.532460
    36  H    3.187311   1.014717   2.119240   3.194821   7.543300
    37  H    3.259688   2.160245   1.078801   2.171518   6.157318
    38  H    6.512564   6.294377   5.667824   5.797157   1.096979
    39  H    6.935386   7.252386   6.519785   6.283331   1.097033
    40  H    8.156176   8.054200   7.375287   7.421522   1.094406
    41  H    8.195430   8.325089   7.306861   7.182498   2.172501
    42  H    7.841610   7.512906   6.564536   6.762996   2.172309
    43  H    4.407605   4.847840   3.944255   3.587048   2.924225
    44  H    7.689290   7.741191   6.476746   6.394791   4.335939
    45  H    6.283766   6.648235   5.286167   4.958123   5.828758
    46  O    4.194820   5.252999   4.149637   3.296456   7.752735
    47  H    4.951553   6.181518   5.105379   4.172697   8.285037
    48  H    4.357325   5.131088   4.093642   3.470460   8.349097
    49  Mg   3.068957   4.239087   3.102543   2.053218   5.991911
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505171   0.000000
    18  C    2.641444   1.385020   0.000000
    19  N    2.561972   1.404437   2.206531   0.000000
    20  C    3.700456   2.261649   2.209846   1.363935   0.000000
    21  N    3.775755   2.292138   1.414114   2.220574   1.350035
    22  H   10.751476   9.977725   8.799174  10.593032   9.914241
    23  H    9.477960   8.680069   7.430440   9.359807   8.682479
    24  H    9.185337   8.527723   7.437652   9.237398   8.712831
    25  H   10.188144   9.131806   7.901588   9.454648   8.535435
    26  H    9.918308   8.985656   7.905217   9.329455   8.559000
    27  H    8.395839   7.145048   5.845744   7.319717   6.245292
    28  H    7.359204   6.593852   5.700591   7.066931   6.574416
    29  H    5.110568   4.148877   3.315317   4.516694   4.050938
    30  H    8.578870   7.973258   6.754240   8.875232   8.385097
    31  H   10.044916   9.452319   8.264913  10.305221   9.783509
    32  H    8.542272   8.028545   6.943490   8.918603   8.524214
    33  H    9.803476   8.876657   7.561584   9.450048   8.642589
    34  H    9.785315   8.936960   7.739373   9.499259   8.782499
    35  H    7.789300   6.677846   5.297799   7.127421   6.216328
    36  H    7.754503   6.931083   5.935703   7.405767   6.827000
    37  H    5.931237   4.866775   3.982652   5.053424   4.391428
    38  H    2.197180   2.829418   3.018829   4.186049   4.913025
    39  H    2.197315   2.827343   3.044830   4.160157   4.895063
    40  H    2.173496   3.476895   4.140895   4.711157   5.738045
    41  H    1.099653   2.137111   3.342492   2.834890   4.063439
    42  H    1.099712   2.137251   3.315726   2.870177   4.081881
    43  H    3.066512   2.216629   1.078344   3.262831   3.235682
    44  H    2.848675   2.154777   3.189270   1.014910   2.119114
    45  H    4.672893   3.294774   3.261300   2.159810   1.078821
    46  O    7.151260   5.655145   4.695953   5.187923   3.838968
    47  H    7.633683   6.140180   5.252813   5.579149   4.233677
    48  H    7.716523   6.226625   5.307223   5.701762   4.360803
    49  Mg   5.653176   4.244925   3.031773   4.248386   3.129651
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.764532   0.000000
    23  H    7.444380   1.773220   0.000000
    24  H    7.581978   1.768535   1.777452   0.000000
    25  H    7.484837   2.501681   2.541110   3.102973   0.000000
    26  H    7.614378   2.503419   3.099954   2.556388   1.757026
    27  H    5.177860   4.813749   3.751456   4.629274   2.824706
    28  H    5.700072   4.209072   3.903216   2.858053   3.850887
    29  H    3.261269   6.314943   5.418671   4.944732   5.410689
    30  H    7.072768   6.694413   4.998928   6.264228   6.783529
    31  H    8.514403   7.912607   6.325447   7.749304   8.009310
    32  H    7.316760   8.448738   6.728415   7.935326   8.367569
    33  H    7.403419   7.060144   5.482097   7.092368   6.442690
    34  H    7.640986   8.726270   7.081540   8.594262   8.075114
    35  H    4.952199   5.786712   4.166450   5.416774   4.628615
    36  H    5.875314   9.743218   8.000289   9.176818   8.843577
    37  H    3.643476   9.757407   8.105788   8.942133   8.515045
    38  H    4.398557  10.039943   8.614235   8.507023   9.811380
    39  H    4.404193   9.250530   8.041408   7.593497   9.137274
    40  H    5.505697  10.940869   9.684762   9.286261  10.865022
    41  H    4.332159  11.059424   9.916289   9.443898  10.520025
    42  H    4.322977  11.715799  10.376676  10.180313  11.099293
    43  H    2.188268   8.136524   6.695455   6.754625   7.465640
    44  H    3.194042  11.514840  10.326633  10.137493  10.358233
    45  H    2.170550  10.378261   9.213644   9.286108   8.787673
    46  O    3.380203   8.356635   7.214222   7.793042   6.321806
    47  H    3.921476   8.307929   7.344199   7.805763   6.145720
    48  H    3.996591   9.027456   7.842288   8.564287   6.944672
    49  Mg   2.050845   7.447028   6.096869   6.583941   5.883699
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.895742   0.000000
    28  H    2.794159   4.218328   0.000000
    29  H    4.935360   4.249098   2.557334   0.000000
    30  H    7.758229   5.681013   7.345728   7.126379   0.000000
    31  H    9.168847   6.945529   9.031346   8.833993   1.773861
    32  H    9.359730   6.872288   8.713953   8.065317   1.777096
    33  H    7.845712   5.012285   8.035239   7.784974   2.535189
    34  H    9.417352   6.314444   9.295814   8.651086   3.098596
    35  H    5.765956   2.500793   5.531796   5.031673   3.463479
    36  H    9.909156   6.510896   9.100705   7.749557   4.165048
    37  H    9.303083   5.862028   8.076063   6.196762   5.584209
    38  H    9.720209   8.127475   7.333068   5.462983   6.955070
    39  H    8.751628   7.808551   6.150246   4.447408   7.474871
    40  H   10.517419   9.410511   7.912392   6.136642   8.510824
    41  H   10.079283   8.884704   7.417558   5.234016   9.458963
    42  H   10.916750   9.158662   8.408939   6.106628   9.055781
    43  H    7.516945   5.557600   5.357165   3.273163   5.828173
    44  H   10.166070   8.248528   7.860886   5.332908   9.859385
    45  H    8.854108   6.437019   7.067011   4.635097   9.088133
    46  O    6.957225   3.675358   6.249338   4.670812   7.505887
    47  H    6.671741   3.744574   6.109142   4.710205   8.206204
    48  H    7.731620   4.242120   7.174635   5.614988   7.734272
    49  Mg   6.374500   3.296548   5.133659   3.317932   6.039294
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770559   0.000000
    33  H    2.499907   3.099076   0.000000
    34  H    2.500115   2.556883   1.756019   0.000000
    35  H    4.666736   4.422384   2.879163   3.968917   0.000000
    36  H    4.373447   3.156488   3.813772   2.691628   4.216718
    37  H    6.408757   5.090118   5.390729   4.886065   4.249573
    38  H    8.344560   6.806660   8.542780   8.439350   6.991303
    39  H    9.060539   7.726191   9.091174   9.311775   7.165667
    40  H    9.940387   8.447601  10.214316  10.178683   8.542422
    41  H   10.984892   9.532352  10.693093  10.770811   8.534635
    42  H   10.406670   8.810263  10.233239  10.032588   8.386686
    43  H    7.389500   6.093451   6.876120   7.111289   4.746933
    44  H   11.268297   9.843100  10.429655  10.423443   8.124069
    45  H   10.426144   9.230516   9.084604   9.229775   6.638656
    46  O    8.654695   7.957150   6.702188   7.195584   4.280931
    47  H    9.394242   8.784396   7.374562   8.002787   4.871186
    48  H    8.718156   8.034211   6.682835   7.018770   4.575595
    49  Mg   7.406823   6.537563   5.863411   6.372265   3.226427
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554273   0.000000
    38  H    6.613407   5.446929   0.000000
    39  H    7.759312   6.439271   1.783676   0.000000
    40  H    8.376053   7.104285   1.767019   1.767995   0.000000
    41  H    8.794887   6.894904   3.094105   2.537631   2.490041
    42  H    7.812940   5.987997   2.535373   3.094187   2.490970
    43  H    5.513922   3.968778   2.665268   2.736722   4.005853
    44  H    8.239315   5.847815   4.761544   4.722691   5.005573
    45  H    7.298360   4.795796   5.975570   5.949533   6.763576
    46  O    6.110127   4.287546   7.578240   7.587071   8.836582
    47  H    7.058360   5.258243   8.213392   8.044613   9.359968
    48  H    5.900908   4.161634   8.094034   8.275079   9.425440
    49  Mg   5.166094   3.389233   5.757093   5.761805   7.086305
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760356   0.000000
    43  H    3.839508   3.786182   0.000000
    44  H    2.863749   2.925700   4.220560   0.000000
    45  H    4.936656   4.964902   4.250344   2.552892   0.000000
    46  O    7.640406   7.627976   5.068499   5.922293   3.540179
    47  H    8.006529   8.170230   5.669035   6.245390   3.805671
    48  H    8.267569   8.084984   5.684804   6.385232   3.966333
    49  Mg   6.247155   6.238976   3.160586   5.182981   3.442804
                   46         47         48         49
    46  O    0.000000
    47  H    0.978204   0.000000
    48  H    0.977853   1.604796   0.000000
    49  Mg   2.018436   2.688336   2.707802   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.339533   -3.015175   -1.791622
      2          6           0        3.858536   -3.449560   -0.379290
      3          6           0        2.501259   -2.900858   -0.041377
      4          6           0        2.098494   -1.852759    0.769482
      5          7           0        1.314937   -3.373131   -0.623440
      6          6           0        0.261852   -2.630714   -0.178405
      7          7           0        0.699952   -1.680133    0.675691
      8          6           0        3.116743    3.866617   -2.092712
      9          6           0        3.176115    3.829864   -0.540851
     10          6           0        1.981906    3.154027    0.074348
     11          6           0        1.751613    1.835463    0.427860
     12          7           0        0.774923    3.811019    0.357204
     13          6           0       -0.125936    2.916630    0.855580
     14          7           0        0.434116    1.688109    0.914708
     15          6           0       -4.128924    0.043623   -3.225673
     16          6           0       -4.920308   -0.201109   -1.923463
     17          6           0       -4.039329   -0.260868   -0.704511
     18          6           0       -2.675512   -0.088088   -0.535897
     19          7           0       -4.523432   -0.529588    0.586177
     20          6           0       -3.487978   -0.517211    1.473872
     21          7           0       -2.333667   -0.250226    0.826664
     22          1           0        5.336302   -3.424818   -1.985909
     23          1           0        4.399696   -1.923478   -1.871639
     24          1           0        3.671766   -3.381236   -2.581845
     25          1           0        4.572664   -3.099887    0.374110
     26          1           0        3.849052   -4.545991   -0.313137
     27          1           0        2.714870   -1.241281    1.410036
     28          1           0        1.253132   -4.153139   -1.269273
     29          1           0       -0.762487   -2.795078   -0.473720
     30          1           0        3.074567    2.854055   -2.510774
     31          1           0        4.011612    4.360026   -2.486653
     32          1           0        2.242514    4.423242   -2.452399
     33          1           0        4.079504    3.295847   -0.225581
     34          1           0        3.269555    4.852107   -0.150463
     35          1           0        2.432838    1.004312    0.346204
     36          1           0        0.603848    4.801582    0.218752
     37          1           0       -1.131870    3.174294    1.148013
     38          1           0       -3.593774    1.000801   -3.197558
     39          1           0       -3.406028   -0.759651   -3.414496
     40          1           0       -4.816263    0.076138   -4.076692
     41          1           0       -5.484702   -1.140923   -2.009748
     42          1           0       -5.665991    0.596697   -1.793730
     43          1           0       -1.940553    0.147931   -1.288861
     44          1           0       -5.495105   -0.705392    0.820669
     45          1           0       -3.600345   -0.697675    2.531540
     46          8           0       -0.201756   -0.322037    3.448796
     47          1           0       -0.082077   -1.182147    3.899097
     48          1           0       -0.126438    0.410356    4.092321
     49         12           0       -0.384035   -0.117671    1.449023
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2038579      0.1558433      0.1182829
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.2719620288 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47608.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000024    0.000028   -0.000013 Ang=   0.00 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400892345     A.U. after    8 cycles
            NFock=  8  Conv=0.80D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47608.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000026238    0.000005190   -0.000001795
      3        6           0.000073896   -0.000071207    0.000031514
      4        6           0.000004084    0.000088226   -0.000012534
      5        7          -0.000068418   -0.000002415   -0.000001372
      6        6          -0.000031714    0.000042940   -0.000060504
      7        7           0.000062614   -0.000072173    0.000064316
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000828    0.000011205    0.000025416
     10        6           0.000029554    0.000025275   -0.000045518
     11        6           0.000006185   -0.000003482    0.000061071
     12        7          -0.000068435    0.000026597    0.000015019
     13        6           0.000011962   -0.000135237    0.000020058
     14        7          -0.000004308    0.000136863   -0.000068482
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000440    0.000006081   -0.000005661
     17        6           0.000020218    0.000012459   -0.000033475
     18        6          -0.000036967   -0.000011907    0.000012716
     19        7           0.000015953   -0.000018518    0.000029311
     20        6          -0.000028847   -0.000002944    0.000013424
     21        7           0.000047805    0.000060465   -0.000040582
     22        1           0.000003274   -0.000001891    0.000002282
     23        1           0.000002490   -0.000021710   -0.000002140
     24        1          -0.000016313    0.000004166   -0.000011553
     25        1           0.000020332   -0.000000979    0.000007230
     26        1          -0.000004981    0.000020829    0.000005247
     27        1           0.000004590   -0.000022554    0.000001046
     28        1          -0.000000579    0.000003349   -0.000009869
     29        1          -0.000017814    0.000008704    0.000014781
     30        1           0.000001952    0.000015198   -0.000008537
     31        1           0.000004280    0.000000542    0.000000230
     32        1          -0.000012809   -0.000008182   -0.000000289
     33        1           0.000018919    0.000002854    0.000004567
     34        1           0.000000578   -0.000014441    0.000005588
     35        1           0.000019076    0.000016684   -0.000024001
     36        1          -0.000009204   -0.000017639   -0.000000476
     37        1          -0.000018461    0.000001436    0.000021816
     38        1          -0.000001101    0.000000458   -0.000001849
     39        1          -0.000000677   -0.000000384   -0.000001004
     40        1          -0.000001437   -0.000000529   -0.000002486
     41        1          -0.000001985    0.000000509    0.000003199
     42        1           0.000001120   -0.000001356    0.000001125
     43        1          -0.000000436   -0.000007521   -0.000001840
     44        1          -0.000001719    0.000000443   -0.000001961
     45        1           0.000003508    0.000001014    0.000000828
     46        8          -0.000087941    0.000046909   -0.000117494
     47        1           0.000019576    0.000007289    0.000045744
     48        1           0.000028636   -0.000007823    0.000018402
     49       12           0.000030881   -0.000134585    0.000056311
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000136863 RMS     0.000034083

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000100500 RMS     0.000016941
 Search for a local minimum.
 Step number  31 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31
 DE= -1.45D-06 DEPred=-6.19D-07 R= 2.35D+00
 TightC=F SS=  1.41D+00  RLast= 1.71D-02 DXNew= 3.4847D+00 5.1436D-02
 Trust test= 2.35D+00 RLast= 1.71D-02 DXMaxT set to 2.07D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00043   0.00073   0.00212   0.00228   0.00231
     Eigenvalues ---    0.00232   0.00242   0.00556   0.00732   0.00928
     Eigenvalues ---    0.01396   0.01440   0.01488   0.01677   0.01772
     Eigenvalues ---    0.01827   0.01865   0.01866   0.01917   0.01979
     Eigenvalues ---    0.02014   0.02185   0.02244   0.02280   0.02504
     Eigenvalues ---    0.02768   0.03250   0.03569   0.03603   0.03814
     Eigenvalues ---    0.04041   0.04053   0.04118   0.04306   0.05265
     Eigenvalues ---    0.05300   0.05308   0.05346   0.05363   0.05367
     Eigenvalues ---    0.05513   0.05554   0.05570   0.05574   0.06084
     Eigenvalues ---    0.07387   0.09368   0.09442   0.09466   0.09565
     Eigenvalues ---    0.09819   0.12065   0.12279   0.12822   0.12863
     Eigenvalues ---    0.12908   0.13121   0.13898   0.15968   0.15985
     Eigenvalues ---    0.15992   0.15997   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16005   0.16011   0.16012   0.16020   0.16041
     Eigenvalues ---    0.16100   0.16687   0.17411   0.19489   0.21813
     Eigenvalues ---    0.22233   0.22696   0.22759   0.22833   0.23171
     Eigenvalues ---    0.23529   0.23650   0.24414   0.24874   0.25105
     Eigenvalues ---    0.26157   0.27417   0.27733   0.28010   0.31819
     Eigenvalues ---    0.31954   0.32214   0.33710   0.33718   0.33770
     Eigenvalues ---    0.33801   0.33875   0.33955   0.34021   0.34022
     Eigenvalues ---    0.34088   0.34108   0.34121   0.34219   0.34239
     Eigenvalues ---    0.34297   0.34535   0.35748   0.36134   0.36195
     Eigenvalues ---    0.36333   0.36356   0.36880   0.39279   0.39420
     Eigenvalues ---    0.40330   0.42776   0.43046   0.43182   0.45416
     Eigenvalues ---    0.45421   0.45510   0.45578   0.45638   0.46252
     Eigenvalues ---    0.49430   0.49503   0.49942   0.50924   0.53332
     Eigenvalues ---    0.54371   0.54893   0.559501000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-2.11692012D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.35935   -0.10335   -0.49129    0.20623    0.02906
 Iteration  1 RMS(Cart)=  0.00349101 RMS(Int)=  0.00000444
 Iteration  2 RMS(Cart)=  0.00000763 RMS(Int)=  0.00000078
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000078
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00002   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00001   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00000   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00000   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93652  -0.00002  -0.00006   0.00002  -0.00004   2.93648
    R2        2.06932   0.00000   0.00000   0.00000   0.00000   2.06932
    R3        2.07166  -0.00002  -0.00004  -0.00001  -0.00005   2.07161
    R4        2.07385  -0.00002  -0.00004  -0.00001  -0.00005   2.07380
    R5        2.83928   0.00000   0.00000  -0.00001  -0.00001   2.83928
    R6        2.06997  -0.00002  -0.00004  -0.00001  -0.00005   2.06992
    R7        2.07580  -0.00002  -0.00005  -0.00001  -0.00006   2.07574
    R8        2.61727   0.00002   0.00000   0.00003   0.00003   2.61730
    R9        2.65182  -0.00007  -0.00001  -0.00010  -0.00010   2.65172
   R10        2.66881  -0.00002  -0.00002  -0.00001  -0.00003   2.66878
   R11        2.03892  -0.00002  -0.00002  -0.00001  -0.00003   2.03889
   R12        2.57601   0.00003   0.00000   0.00004   0.00004   2.57605
   R13        1.91724  -0.00001  -0.00002   0.00000  -0.00001   1.91723
   R14        2.55289  -0.00006  -0.00009  -0.00003  -0.00013   2.55276
   R15        2.03836  -0.00002  -0.00003  -0.00001  -0.00004   2.03833
   R16        3.87940   0.00001  -0.00014   0.00001  -0.00013   3.87927
   R17        2.93556  -0.00002  -0.00009  -0.00002  -0.00012   2.93544
   R18        2.07167  -0.00002  -0.00003  -0.00001  -0.00004   2.07163
   R19        2.06960   0.00000  -0.00001   0.00000   0.00000   2.06960
   R20        2.07309  -0.00002  -0.00002   0.00000  -0.00001   2.07308
   R21        2.84174   0.00001   0.00000  -0.00002  -0.00003   2.84171
   R22        2.07068  -0.00002  -0.00003  -0.00002  -0.00005   2.07063
   R23        2.07536  -0.00002  -0.00001   0.00000  -0.00001   2.07535
   R24        2.61617   0.00000   0.00000  -0.00003  -0.00003   2.61614
   R25        2.65132  -0.00006  -0.00005  -0.00002  -0.00007   2.65125
   R26        2.66882   0.00001   0.00000   0.00004   0.00005   2.66887
   R27        2.03665  -0.00003  -0.00005  -0.00002  -0.00007   2.03658
   R28        2.57714   0.00004   0.00003   0.00005   0.00008   2.57722
   R29        1.91754  -0.00002  -0.00003  -0.00001  -0.00004   1.91750
   R30        2.55387  -0.00010  -0.00010  -0.00008  -0.00018   2.55369
   R31        2.03864  -0.00003  -0.00005  -0.00001  -0.00006   2.03858
   R32        3.88002   0.00006   0.00039   0.00017   0.00056   3.88058
   R33        2.91651   0.00000   0.00003   0.00000   0.00002   2.91654
   R34        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R35        2.07309   0.00000   0.00000   0.00000   0.00001   2.07310
   R36        2.06813   0.00000   0.00000   0.00000  -0.00001   2.06812
   R37        2.84436   0.00000  -0.00001   0.00000   0.00000   2.84436
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07815   0.00000  -0.00001   0.00000  -0.00001   2.07815
   R40        2.61731   0.00002   0.00000   0.00002   0.00002   2.61733
   R41        2.65400  -0.00002   0.00000  -0.00003  -0.00003   2.65397
   R42        2.67229  -0.00001  -0.00003   0.00001  -0.00002   2.67227
   R43        2.03778   0.00000  -0.00001   0.00000  -0.00001   2.03777
   R44        2.57746   0.00002   0.00003   0.00001   0.00004   2.57751
   R45        1.91790   0.00000   0.00000   0.00000   0.00000   1.91790
   R46        2.55120  -0.00002  -0.00005  -0.00001  -0.00006   2.55114
   R47        2.03868   0.00000   0.00000   0.00000   0.00000   2.03867
   R48        3.87554   0.00001  -0.00006   0.00002  -0.00004   3.87549
   R49        1.84854  -0.00003  -0.00007  -0.00001  -0.00007   1.84847
   R50        1.84787  -0.00002  -0.00007  -0.00001  -0.00008   1.84780
   R51        3.81429   0.00006   0.00150  -0.00009   0.00141   3.81570
    A1        1.91606   0.00000   0.00003  -0.00001   0.00003   1.91608
    A2        1.94088   0.00000  -0.00002   0.00000  -0.00002   1.94086
    A3        1.95288   0.00000   0.00001  -0.00003  -0.00002   1.95286
    A4        1.88559   0.00000   0.00001   0.00001   0.00002   1.88561
    A5        1.87689   0.00000  -0.00003   0.00001  -0.00002   1.87687
    A6        1.88915   0.00000   0.00001   0.00001   0.00002   1.88917
    A7        1.96269  -0.00001  -0.00006  -0.00008  -0.00014   1.96255
    A8        1.91143   0.00001   0.00001   0.00001   0.00001   1.91144
    A9        1.91392   0.00000   0.00003   0.00000   0.00003   1.91394
   A10        1.89407   0.00000   0.00001  -0.00002  -0.00001   1.89406
   A11        1.92109   0.00001   0.00001   0.00009   0.00010   1.92119
   A12        1.85755   0.00000   0.00000   0.00002   0.00003   1.85758
   A13        2.30599  -0.00004   0.00005  -0.00018  -0.00013   2.30586
   A14        2.15016   0.00003  -0.00005   0.00014   0.00009   2.15025
   A15        1.82521   0.00000  -0.00001   0.00002   0.00001   1.82523
   A16        1.91941   0.00000  -0.00001  -0.00002  -0.00003   1.91938
   A17        2.22726  -0.00001   0.00001  -0.00004  -0.00003   2.22723
   A18        2.13634   0.00001   0.00000   0.00006   0.00006   2.13639
   A19        1.91174  -0.00001  -0.00001  -0.00001  -0.00002   1.91173
   A20        2.18252   0.00000  -0.00004   0.00005   0.00000   2.18253
   A21        2.18888   0.00000   0.00005  -0.00004   0.00001   2.18889
   A22        1.91676   0.00001   0.00001   0.00000   0.00001   1.91677
   A23        2.16670  -0.00001   0.00000  -0.00005  -0.00005   2.16665
   A24        2.19972   0.00000  -0.00001   0.00005   0.00004   2.19976
   A25        1.85159   0.00000   0.00003   0.00000   0.00003   1.85162
   A26        2.20298  -0.00008  -0.00079  -0.00024  -0.00104   2.20195
   A27        2.21740   0.00008   0.00068   0.00020   0.00089   2.21828
   A28        1.93968   0.00000   0.00004   0.00000   0.00003   1.93971
   A29        1.91640   0.00000   0.00000   0.00001   0.00000   1.91641
   A30        1.94981   0.00000   0.00006   0.00004   0.00010   1.94991
   A31        1.88639   0.00000  -0.00001   0.00003   0.00001   1.88641
   A32        1.88910   0.00000  -0.00002  -0.00003  -0.00006   1.88904
   A33        1.88033   0.00000  -0.00006  -0.00004  -0.00010   1.88023
   A34        1.97031   0.00003   0.00013   0.00007   0.00021   1.97052
   A35        1.90760  -0.00001  -0.00002  -0.00001  -0.00003   1.90757
   A36        1.91382  -0.00001  -0.00001   0.00003   0.00002   1.91384
   A37        1.89440  -0.00001  -0.00004  -0.00015  -0.00019   1.89421
   A38        1.91821  -0.00001  -0.00005   0.00004  -0.00002   1.91820
   A39        1.85585   0.00000  -0.00002   0.00001   0.00000   1.85585
   A40        2.29777   0.00001   0.00008  -0.00003   0.00005   2.29782
   A41        2.15940   0.00000  -0.00007   0.00003  -0.00004   2.15937
   A42        1.82494  -0.00001   0.00000  -0.00001  -0.00001   1.82493
   A43        1.92046   0.00001  -0.00001   0.00002   0.00001   1.92047
   A44        2.22688   0.00001   0.00011  -0.00003   0.00008   2.22696
   A45        2.13567  -0.00002  -0.00010   0.00001  -0.00009   2.13559
   A46        1.91224   0.00000  -0.00001  -0.00001  -0.00002   1.91221
   A47        2.18298   0.00000  -0.00003   0.00003   0.00000   2.18298
   A48        2.18794   0.00000   0.00004  -0.00002   0.00002   2.18796
   A49        1.91603   0.00001   0.00001   0.00003   0.00004   1.91607
   A50        2.16322  -0.00002  -0.00005  -0.00003  -0.00008   2.16314
   A51        2.20393   0.00000   0.00003   0.00001   0.00004   2.20397
   A52        1.85112  -0.00001   0.00001  -0.00002  -0.00002   1.85110
   A53        2.15700   0.00001  -0.00015   0.00003  -0.00012   2.15688
   A54        2.27279  -0.00001   0.00017  -0.00003   0.00014   2.27293
   A55        1.94646   0.00000  -0.00002   0.00000  -0.00002   1.94644
   A56        1.94659   0.00000  -0.00001   0.00000  -0.00001   1.94658
   A57        1.91641   0.00000   0.00000   0.00000   0.00000   1.91641
   A58        1.89848   0.00000   0.00001   0.00000   0.00001   1.89850
   A59        1.87590   0.00000   0.00003   0.00001   0.00004   1.87594
   A60        1.87734   0.00000  -0.00001  -0.00001  -0.00002   1.87732
   A61        1.97086   0.00000  -0.00004   0.00001  -0.00003   1.97083
   A62        1.90974   0.00000  -0.00002  -0.00003  -0.00005   1.90969
   A63        1.90942   0.00000   0.00000   0.00002   0.00003   1.90945
   A64        1.90712   0.00000   0.00003  -0.00002   0.00001   1.90713
   A65        1.90725   0.00000   0.00002   0.00002   0.00004   1.90729
   A66        1.85590   0.00000   0.00001  -0.00001   0.00000   1.85590
   A67        2.30498  -0.00001  -0.00006  -0.00002  -0.00008   2.30490
   A68        2.15328   0.00001   0.00005   0.00002   0.00007   2.15335
   A69        1.82493   0.00000   0.00000   0.00001   0.00001   1.82494
   A70        1.91882   0.00000  -0.00001   0.00000  -0.00002   1.91880
   A71        2.23119   0.00000   0.00001   0.00000   0.00001   2.23120
   A72        2.13310   0.00000   0.00000   0.00000   0.00001   2.13311
   A73        1.91209   0.00000  -0.00001   0.00000  -0.00001   1.91208
   A74        2.18400   0.00000   0.00001   0.00002   0.00002   2.18402
   A75        2.18710   0.00000   0.00000  -0.00001  -0.00001   2.18709
   A76        1.91653   0.00000  -0.00002   0.00001   0.00000   1.91653
   A77        2.16215   0.00000   0.00005  -0.00004   0.00001   2.16216
   A78        2.20451   0.00000  -0.00003   0.00003  -0.00001   2.20450
   A79        1.85241   0.00001   0.00004  -0.00001   0.00003   1.85244
   A80        2.11157  -0.00004  -0.00026  -0.00021  -0.00046   2.11110
   A81        2.31873   0.00003   0.00021   0.00021   0.00042   2.31915
   A82        1.92430   0.00003   0.00032   0.00004   0.00036   1.92466
   A83        2.16055  -0.00004   0.00042  -0.00030   0.00012   2.16066
   A84        2.19338   0.00001  -0.00086   0.00036  -0.00049   2.19289
   A85        1.94008   0.00001  -0.00009  -0.00001  -0.00010   1.93998
   A86        1.91608   0.00001   0.00046   0.00048   0.00094   1.91701
   A87        1.82190   0.00001   0.00090  -0.00036   0.00054   1.82244
   A88        1.93551  -0.00001  -0.00011  -0.00043  -0.00053   1.93497
   A89        1.88693  -0.00005  -0.00112   0.00003  -0.00110   1.88583
   A90        1.96055   0.00002   0.00000   0.00030   0.00029   1.96085
    D1        3.12618   0.00000  -0.00003   0.00002  -0.00001   3.12618
    D2        1.01885   0.00000  -0.00001   0.00010   0.00009   1.01893
    D3       -1.01344   0.00000  -0.00004   0.00007   0.00004  -1.01341
    D4        1.04046   0.00000  -0.00005   0.00001  -0.00004   1.04042
    D5       -1.06688   0.00000  -0.00003   0.00009   0.00006  -1.06682
    D6       -3.09917   0.00000  -0.00005   0.00006   0.00000  -3.09916
    D7       -1.07452   0.00000  -0.00004   0.00001  -0.00003  -1.07455
    D8        3.10133   0.00000  -0.00002   0.00009   0.00007   3.10139
    D9        1.06904   0.00000  -0.00005   0.00006   0.00001   1.06905
   D10       -1.79799   0.00000   0.00067   0.00094   0.00161  -1.79638
   D11        1.26836   0.00000   0.00045   0.00052   0.00097   1.26933
   D12        0.31930   0.00000   0.00065   0.00087   0.00153   0.32082
   D13       -2.89753   0.00000   0.00043   0.00046   0.00088  -2.89665
   D14        2.34567   0.00000   0.00067   0.00093   0.00160   2.34728
   D15       -0.87116   0.00000   0.00044   0.00052   0.00096  -0.87020
   D16        3.06720   0.00000  -0.00007  -0.00044  -0.00051   3.06669
   D17       -0.09412  -0.00001  -0.00058  -0.00047  -0.00105  -0.09517
   D18       -0.00936   0.00000   0.00012  -0.00009   0.00004  -0.00932
   D19        3.11251  -0.00001  -0.00039  -0.00011  -0.00050   3.11201
   D20       -3.07939   0.00001   0.00025   0.00025   0.00049  -3.07890
   D21        0.07131   0.00000   0.00001   0.00047   0.00049   0.07179
   D22        0.00457   0.00000   0.00008  -0.00008  -0.00001   0.00456
   D23       -3.12792   0.00000  -0.00015   0.00014  -0.00001  -3.12794
   D24        0.01078  -0.00001  -0.00028   0.00022  -0.00005   0.01072
   D25       -2.97901  -0.00001   0.00020   0.00047   0.00067  -2.97834
   D26       -3.11230   0.00001   0.00020   0.00025   0.00045  -3.11185
   D27        0.18109   0.00000   0.00067   0.00050   0.00117   0.18226
   D28        0.00207  -0.00001  -0.00026   0.00023  -0.00003   0.00205
   D29       -3.13668  -0.00001  -0.00005  -0.00004  -0.00009  -3.13676
   D30        3.13452   0.00000  -0.00003   0.00000  -0.00002   3.13450
   D31       -0.00423   0.00000   0.00019  -0.00027  -0.00008  -0.00431
   D32       -0.00772   0.00001   0.00032  -0.00028   0.00005  -0.00767
   D33        2.98042   0.00000  -0.00032  -0.00058  -0.00090   2.97952
   D34        3.13096   0.00001   0.00011   0.00000   0.00011   3.13107
   D35       -0.16408   0.00000  -0.00054  -0.00030  -0.00084  -0.16492
   D36        0.87354  -0.00002  -0.00012  -0.00046  -0.00058   0.87296
   D37        3.02152  -0.00001   0.00000  -0.00068  -0.00067   3.02084
   D38       -1.15669   0.00002   0.00074  -0.00028   0.00046  -1.15623
   D39       -2.08499  -0.00002   0.00054  -0.00012   0.00042  -2.08457
   D40        0.06299  -0.00001   0.00066  -0.00034   0.00032   0.06331
   D41        2.16797   0.00002   0.00140   0.00005   0.00145   2.16942
   D42       -1.04685   0.00000  -0.00029   0.00033   0.00004  -1.04681
   D43        1.06327   0.00000  -0.00027   0.00017  -0.00009   1.06318
   D44        3.09126   0.00000  -0.00031   0.00020  -0.00010   3.09116
   D45       -3.13304   0.00000  -0.00029   0.00029   0.00000  -3.13304
   D46       -1.02292   0.00000  -0.00027   0.00014  -0.00013  -1.02305
   D47        1.00507   0.00000  -0.00031   0.00017  -0.00014   1.00493
   D48        1.06509   0.00000  -0.00025   0.00031   0.00006   1.06515
   D49       -3.10798   0.00000  -0.00023   0.00016  -0.00007  -3.10805
   D50       -1.07999   0.00000  -0.00027   0.00019  -0.00008  -1.08007
   D51        1.58933   0.00000   0.00104   0.00399   0.00502   1.59435
   D52       -1.49436   0.00001   0.00089   0.00393   0.00483  -1.48953
   D53       -0.52828   0.00000   0.00100   0.00405   0.00506  -0.52322
   D54        2.67122   0.00000   0.00086   0.00400   0.00486   2.67608
   D55       -2.55123   0.00001   0.00108   0.00411   0.00518  -2.54604
   D56        0.64828   0.00001   0.00093   0.00405   0.00499   0.65326
   D57       -3.09096  -0.00001  -0.00040   0.00011  -0.00028  -3.09125
   D58        0.03075   0.00001  -0.00004   0.00014   0.00010   0.03085
   D59        0.00087  -0.00001  -0.00028   0.00016  -0.00012   0.00076
   D60        3.12258   0.00001   0.00008   0.00019   0.00027   3.12285
   D61        3.09689   0.00000   0.00024  -0.00026  -0.00002   3.09687
   D62       -0.05322   0.00000   0.00038  -0.00009   0.00028  -0.05293
   D63       -0.00001   0.00000   0.00012  -0.00030  -0.00018  -0.00018
   D64        3.13307   0.00000   0.00026  -0.00013   0.00013   3.13320
   D65       -0.00142   0.00002   0.00033   0.00003   0.00037  -0.00105
   D66        3.07436   0.00002   0.00064  -0.00028   0.00036   3.07472
   D67       -3.12436   0.00000  -0.00001   0.00001   0.00000  -3.12436
   D68       -0.04858   0.00000   0.00030  -0.00031   0.00000  -0.04859
   D69       -0.00090   0.00002   0.00008   0.00034   0.00042  -0.00048
   D70       -3.13803   0.00000   0.00034   0.00001   0.00035  -3.13768
   D71       -3.13395   0.00001  -0.00006   0.00017   0.00011  -3.13384
   D72        0.01211   0.00000   0.00020  -0.00016   0.00004   0.01215
   D73        0.00140  -0.00002  -0.00025  -0.00023  -0.00047   0.00092
   D74       -3.06838  -0.00002  -0.00057   0.00012  -0.00045  -3.06883
   D75        3.13839  -0.00001  -0.00051   0.00011  -0.00040   3.13799
   D76        0.06862   0.00000  -0.00084   0.00046  -0.00038   0.06824
   D77       -0.29770   0.00001   0.00161  -0.00158   0.00003  -0.29768
   D78       -2.43448  -0.00001   0.00116  -0.00189  -0.00073  -2.43521
   D79        1.69218   0.00000   0.00200  -0.00200   0.00000   1.69217
   D80        2.76102   0.00000   0.00199  -0.00198   0.00001   2.76103
   D81        0.62424  -0.00001   0.00154  -0.00229  -0.00074   0.62350
   D82       -1.53228   0.00000   0.00238  -0.00240  -0.00002  -1.53230
   D83       -1.06578   0.00000   0.00007   0.00003   0.00009  -1.06569
   D84        3.08917   0.00000   0.00007   0.00006   0.00014   3.08931
   D85        1.06239   0.00000   0.00007   0.00008   0.00015   1.06254
   D86        1.06072   0.00000   0.00006   0.00002   0.00009   1.06081
   D87       -1.06751   0.00000   0.00007   0.00006   0.00013  -1.06738
   D88       -3.09430   0.00000   0.00007   0.00008   0.00014  -3.09415
   D89        3.14000   0.00000   0.00004   0.00001   0.00005   3.14005
   D90        1.01177   0.00000   0.00005   0.00005   0.00010   1.01187
   D91       -1.01501   0.00000   0.00004   0.00006   0.00011  -1.01491
   D92        0.04934   0.00000  -0.00072  -0.00083  -0.00156   0.04778
   D93       -3.09318   0.00000  -0.00079  -0.00052  -0.00131  -3.09448
   D94        2.17905   0.00000  -0.00075  -0.00088  -0.00164   2.17741
   D95       -0.96347   0.00000  -0.00082  -0.00056  -0.00138  -0.96485
   D96       -2.08005   0.00000  -0.00072  -0.00089  -0.00160  -2.08166
   D97        1.06062   0.00000  -0.00078  -0.00057  -0.00135   1.05926
   D98       -3.14040   0.00000  -0.00010   0.00007  -0.00003  -3.14043
   D99        0.01451   0.00000   0.00004   0.00009   0.00013   0.01464
   D100       0.00199  -0.00001  -0.00004  -0.00020  -0.00025   0.00174
   D101      -3.12628  -0.00001   0.00010  -0.00019  -0.00009  -3.12637
   D102       3.14067   0.00000  -0.00001   0.00004   0.00003   3.14070
   D103      -0.00136   0.00000   0.00003  -0.00015  -0.00012  -0.00148
   D104      -0.00163   0.00001  -0.00006   0.00029   0.00023  -0.00141
   D105       3.13953   0.00000  -0.00003   0.00010   0.00007   3.13960
   D106      -0.00164   0.00001   0.00013   0.00005   0.00018  -0.00146
   D107       3.11094   0.00000  -0.00024  -0.00015  -0.00039   3.11055
   D108       3.12752   0.00000   0.00000   0.00003   0.00003   3.12755
   D109      -0.04310   0.00000  -0.00037  -0.00017  -0.00053  -0.04363
   D110       0.00067   0.00000   0.00015  -0.00027  -0.00013   0.00055
   D111      -3.14025   0.00000  -0.00006  -0.00003  -0.00009  -3.14033
   D112      -3.14048   0.00000   0.00011  -0.00008   0.00003  -3.14046
   D113       0.00178   0.00000  -0.00009   0.00016   0.00007   0.00185
   D114       0.00057   0.00000  -0.00017   0.00014  -0.00003   0.00054
   D115      -3.10708   0.00001   0.00027   0.00038   0.00065  -3.10643
   D116       3.14147   0.00000   0.00005  -0.00011  -0.00007   3.14140
   D117       0.03382   0.00001   0.00048   0.00013   0.00062   0.03443
   D118      -1.15980   0.00001   0.00139  -0.00018   0.00121  -1.15859
   D119       0.99087   0.00002   0.00152  -0.00015   0.00136   0.99223
   D120       3.10453  -0.00002  -0.00001  -0.00022  -0.00023   3.10430
   D121       1.94376   0.00000   0.00090  -0.00045   0.00045   1.94421
   D122      -2.18876   0.00002   0.00103  -0.00042   0.00061  -2.18815
   D123      -0.07510  -0.00003  -0.00049  -0.00049  -0.00098  -0.07608
   D124      -0.52002  -0.00001  -0.00235   0.00066  -0.00169  -0.52171
   D125      -2.58688  -0.00001  -0.00218   0.00084  -0.00133  -2.58821
   D126       1.55500   0.00002  -0.00125   0.00117  -0.00008   1.55491
   D127       2.50421   0.00000  -0.00382   0.00194  -0.00188   2.50234
   D128       0.43735   0.00000  -0.00364   0.00212  -0.00152   0.43583
   D129      -1.70396   0.00003  -0.00272   0.00245  -0.00027  -1.70423
         Item               Value     Threshold  Converged?
 Maximum Force            0.000100     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.019869     0.001800     NO 
 RMS     Displacement     0.003490     0.001200     NO 
 Predicted change in Energy=-4.580909D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.231278   -3.172259    1.621008
      3          6           0       -1.975342   -2.676774    0.961790
      4          6           0       -1.748653   -1.684510    0.022487
      5          7           0       -0.695713   -3.145676    1.296048
      6          6           0        0.242229   -2.454628    0.588233
      7          7           0       -0.361871   -1.541495   -0.203024
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.449326    4.082493    1.205843
     10          6           0       -1.427336    3.346670    0.384004
     11          6           0       -1.294661    2.005882    0.065803
     12          7           0       -0.305549    3.959178   -0.194600
     13          6           0        0.453821    3.018320   -0.825559
     14          7           0       -0.118637    1.801834   -0.689137
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.708893   -0.054406    1.007943
     17          6           0        4.580397   -0.159275    0.017472
     18          6           0        3.214802    0.035049    0.142767
     19          7           0        4.765263   -0.507705   -1.330421
     20          6           0        3.559777   -0.519222   -1.968430
     21          7           0        2.579391   -0.191825   -1.100001
     22          1           0       -4.318461   -3.021583    3.508058
     23          1           0       -3.412334   -1.552544    3.101681
     24          1           0       -2.563174   -2.985977    3.720885
     25          1           0       -4.089565   -2.847535    1.022924
     26          1           0       -3.249582   -4.270541    1.620018
     27          1           0       -2.483698   -1.094135   -0.502171
     28          1           0       -0.502457   -3.890684    1.957058
     29          1           0        1.304398   -2.627772    0.660852
     30          1           0       -1.919776    3.221444    3.160597
     31          1           0       -2.827000    4.743009    3.251845
     32          1           0       -1.109438    4.766474    2.822831
     33          1           0       -3.404249    3.550227    1.132088
     34          1           0       -2.619432    5.081936    0.783612
     35          1           0       -1.949941    1.196392    0.342931
     36          1           0       -0.097596    4.951540   -0.154802
     37          1           0        1.373348    3.236345   -1.345829
     38          1           0        4.709202    1.246210    2.469651
     39          1           0        4.554102   -0.494883    2.824716
     40          1           0        6.084861    0.341888    3.111680
     41          1           0        6.267716   -1.001362    1.023011
     42          1           0        6.416699    0.717115    0.671604
     43          1           0        2.666375    0.327607    1.023935
     44          1           0        5.659458   -0.717844   -1.762044
     45          1           0        3.434344   -0.758500   -3.012874
     46          8           0       -0.080423   -0.355108   -3.181054
     47          1           0       -0.305320   -1.234908   -3.544622
     48          1           0       -0.288920    0.343972   -3.832154
     49         12           0        0.541895   -0.049092   -1.284697
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553918   0.000000
     3  C    2.540663   1.502481   0.000000
     4  C    3.595361   2.639478   1.385015   0.000000
     5  N    3.262398   2.556442   1.403228   2.205821   0.000000
     6  C    4.401899   3.694167   2.259760   2.208339   1.363189
     7  N    4.594580   3.770939   2.291057   1.412258   2.220825
     8  C    6.996065   7.552887   7.101808   6.479860   7.607905
     9  C    7.047852   7.308573   6.780260   5.928710   7.438395
    10  C    6.856603   6.876106   6.075857   5.054376   6.596792
    11  C    5.923378   5.743021   4.815951   3.718465   5.330177
    12  N    7.989399   7.919200   6.939835   5.829314   7.270021
    13  C    7.877823   7.608476   6.444342   5.261814   6.619478
    14  N    6.681411   6.306101   5.121606   3.913817   5.362074
    15  C    9.117429   9.171378   7.923364   7.637694   6.935727
    16  C    9.679261   9.488072   8.119508   7.696970   7.117438
    17  C    8.887237   8.524768   7.085708   6.510241   6.196021
    18  C    7.703852   7.350100   5.912899   5.254259   5.170995
    19  N    9.508443   8.930591   7.442772   6.756207   6.609046
    20  C    8.842846   8.126568   6.624105   5.788012   5.971957
    21  N    7.683466   7.074655   5.583148   4.713815   5.019222
    22  H    1.095035   2.183031   3.477438   4.532204   4.246491
    23  H    1.096251   2.201965   2.812112   3.502383   3.630208
    24  H    1.097408   2.211458   2.837914   4.004423   3.064759
    25  H    2.179862   1.095357   2.121988   2.798815   3.417853
    26  H    2.183984   1.098434   2.144071   3.390051   2.809364
    27  H    4.003505   3.063555   2.215029   1.078935   3.261795
    28  H    3.331684   2.841748   2.152563   3.187910   1.014553
    29  H    5.274054   4.668054   3.293883   3.258584   2.161514
    30  H    6.050094   6.705954   6.294984   5.826269   6.746487
    31  H    7.414202   8.091634   7.811713   7.273554   8.402313
    32  H    7.759829   8.304822   7.721088   7.061566   8.068726
    33  H    6.496018   6.742462   6.391113   5.601312   7.224830
    34  H    8.098961   8.319095   7.787438   6.864574   8.465039
    35  H    4.930143   4.728681   3.922378   2.905650   4.618991
    36  H    8.887852   8.886484   7.934979   6.840657   8.247886
    37  H    8.764281   8.430594   7.176616   5.986151   7.210459
    38  H    9.002035   9.126571   7.895985   7.502108   7.062515
    39  H    8.228991   8.320421   7.131955   6.999458   6.076519
    40  H    9.929991  10.067859   8.871371   8.661024   7.838099
    41  H   10.004279   9.762238   8.411823   8.107398   7.291225
    42  H   10.637811  10.445672   9.056989   8.535931   8.117726
    43  H    7.048043   6.883885   5.529531   4.954189   4.841629
    44  H   10.436431   9.824173   8.339475   7.681087   7.458853
    45  H    9.334660   8.469333   6.981578   6.077365   6.428280
    46  O    7.437861   6.397189   5.113121   3.848763   5.311337
    47  H    7.436893   6.244861   5.017539   3.874225   5.218767
    48  H    8.139655   7.124488   5.911922   4.593889   6.216235
    49  Mg   6.417448   5.695097   4.276435   3.103213   4.216723
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350865   0.000000
     8  C    7.354982   6.658092   0.000000
     9  C    7.096469   6.162112   1.553370   0.000000
    10  C    6.040217   5.037259   2.548013   1.503768   0.000000
    11  C    4.746695   3.677805   3.515466   2.635385   1.384402
    12  N    6.484582   5.500968   3.387313   2.563635   1.402980
    13  C    5.656566   4.673844   4.483293   3.699638   2.260444
    14  N    4.458629   3.387229   4.582307   3.771534   2.291472
    15  C    5.977629   6.442750   8.270343   8.654169   7.608614
    16  C    5.985118   6.366478   9.009801   9.149297   7.929842
    17  C    4.941064   5.136649   8.377737   8.295892   6.965548
    18  C    3.902963   3.923984   7.185879   7.042321   5.707406
    19  N    5.284844   5.350444   9.213353   8.919241   7.492913
    20  C    4.613940   4.420523   8.693490   8.207382   6.734269
    21  N    3.665069   3.358154   7.429828   6.991045   5.547710
    22  H    5.444879   5.622934   7.621680   7.698165   7.659828
    23  H    4.526258   4.497391   5.934416   6.022892   5.943761
    24  H    4.238647   4.725391   7.284839   7.503443   7.247573
    25  H    4.371244   4.135745   7.535148   7.123842   6.772286
    26  H    4.068767   4.371504   8.631946   8.401495   7.929074
    27  H    3.235831   2.189011   6.210280   5.451236   4.649942
    28  H    2.119079   3.194434   8.278430   8.241734   7.463859
    29  H    1.078636   2.168578   7.881676   7.708120   6.575179
    30  H    6.596144   6.035446   1.096260   2.200658   2.822702
    31  H    8.265650   7.583401   1.095183   2.182898   3.483293
    32  H    7.678851   7.035988   1.097027   2.208570   2.839855
    33  H    7.046337   6.079821   2.176799   1.095730   2.123499
    34  H    8.063937   7.066815   2.183274   1.098227   2.142878
    35  H    4.265646   3.211863   3.826339   3.053454   2.213255
    36  H    7.451101   6.498590   3.535829   2.852584   2.152703
    37  H    6.116143   5.210062   5.386206   4.673311   3.293680
    38  H    6.098343   6.374188   7.379820   7.802964   6.813146
    39  H    5.237815   5.867657   8.105493   8.521803   7.516130
    40  H    6.951592   7.489643   9.012830   9.510873   8.538269
    41  H    6.213494   6.763603   9.953672  10.092861   8.861577
    42  H    6.941972   7.198285   9.376813   9.498293   8.278053
    43  H    3.715798   3.764206   6.330838   6.348438   5.126668
    44  H    6.155208   6.274181  10.176398   9.879472   8.446801
    45  H    5.102393   4.787440   9.346120   8.709211   7.212984
    46  O    4.326617   3.217979   7.699647   6.674494   5.312907
    47  H    4.343732   3.356109   8.465470   7.445699   6.138720
    48  H    5.258716   4.090341   7.790989   6.635157   5.299828
    49  Mg   3.063375   2.052821   6.380239   5.676283   4.265400
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204885   0.000000
    13  C    2.208336   1.363806   0.000000
    14  N    1.412305   2.221179   1.351353   0.000000
    15  C    7.150017   7.145769   6.396479   6.375922   0.000000
    16  C    7.360855   7.329972   6.357606   6.347110   1.543365
    17  C    6.261513   6.393677   5.276025   5.140638   2.541048
    18  C    4.921927   5.282564   4.178586   3.863341   3.060019
    19  N    6.707477   6.852465   5.592519   5.440376   3.874871
    20  C    5.837793   6.176026   4.844309   4.533721   4.776066
    21  N    4.604052   5.135510   3.859844   3.379769   4.441804
    22  H    6.802050   8.862514   8.833760   7.649857  10.156585
    23  H    5.134539   7.134190   7.159830   6.039089   8.856171
    24  H    6.315647   8.286318   8.113198   6.953214   8.543805
    25  H    5.681832   7.882416   7.646404   6.349492   9.927994
    26  H    6.755056   8.926838   8.533670   7.211709   9.654742
    27  H    3.368458   5.511344   5.064176   3.743676   8.364550
    28  H    6.242910   8.141790   7.509444   6.289231   7.102241
    29  H    5.346021   6.834591   5.900106   4.844472   5.194757
    30  H    3.383210   3.795698   4.643776   4.481054   7.762188
    31  H    4.471106   4.341668   5.510314   5.614007   9.243907
    32  H    3.905941   3.225345   4.337115   4.701562   7.773564
    33  H    2.823531   3.395479   4.358900   4.143548   9.321381
    34  H    3.425256   2.751642   4.036437   4.379730   9.346243
    35  H    1.077713   3.259747   3.234634   2.187556   7.531426
    36  H    3.187246   1.014698   2.119273   3.194778   7.542181
    37  H    3.259605   2.160212   1.078771   2.171425   6.155385
    38  H    6.511679   6.293342   5.666308   5.796092   1.096977
    39  H    6.933503   7.250596   6.517623   6.281445   1.097036
    40  H    8.154974   8.053175   7.373856   7.420312   1.094402
    41  H    8.194469   8.324503   7.305918   7.181564   2.172475
    42  H    7.841747   7.513315   6.564522   6.763049   2.172338
    43  H    4.407316   4.848244   3.944104   3.586677   2.923972
    44  H    7.688919   7.740331   6.475692   6.394238   4.336051
    45  H    6.283594   6.647252   5.285095   4.957694   5.828751
    46  O    4.194130   5.251920   4.148951   3.295984   7.753252
    47  H    4.951432   6.180711   5.104855   4.172583   8.285981
    48  H    4.355172   5.128527   4.091872   3.468849   8.349166
    49  Mg   3.069154   4.239422   3.102834   2.053514   5.991189
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505169   0.000000
    18  C    2.641405   1.385031   0.000000
    19  N    2.562004   1.404420   2.206534   0.000000
    20  C    3.700479   2.261644   2.209836   1.363959   0.000000
    21  N    3.775724   2.292123   1.414104   2.220565   1.350006
    22  H   10.751862   9.978309   8.798763  10.594550   9.915662
    23  H    9.477602   8.679706   7.429304   9.359931   8.682403
    24  H    9.185927   8.528547   7.437374   9.239238   8.714569
    25  H   10.188796   9.132683   7.901755   9.456268   8.537076
    26  H    9.919914   8.987726   7.906240   9.332832   8.562518
    27  H    8.395238   7.144608   5.844990   7.319654   6.245321
    28  H    7.361977   6.597030   5.702722   7.071134   6.578598
    29  H    5.112950   4.152057   3.317931   4.520778   4.055347
    30  H    8.576812   7.972499   6.754577   8.874995   8.386001
    31  H   10.045484   9.453205   8.266476  10.305805   9.784338
    32  H    8.545428   8.031641   6.947530   8.920683   8.526215
    33  H    9.800926   8.874534   7.559568   9.448370   8.641255
    34  H    9.787407   8.938389   7.740804   9.499839   8.782331
    35  H    7.788740   6.677505   5.297486   7.127273   6.216327
    36  H    7.754146   6.930637   5.935690   7.404920   6.826043
    37  H    5.930112   4.865592   3.981855   5.052053   4.390033
    38  H    2.197175   2.829339   3.019029   4.185679   4.912687
    39  H    2.197323   2.827356   3.044241   4.160519   4.895255
    40  H    2.173503   3.476881   4.140753   4.711201   5.738038
    41  H    1.099652   2.137116   3.342044   2.835438   4.063756
    42  H    1.099708   2.137277   3.316176   2.869761   4.081704
    43  H    3.066448   2.216642   1.078341   3.262831   3.235666
    44  H    2.848757   2.154773   3.189278   1.014909   2.119128
    45  H    4.672931   3.294769   3.261286   2.159835   1.078819
    46  O    7.152223   5.656162   4.696649   5.189297   3.840371
    47  H    7.634801   6.141313   5.253654   5.580530   4.235040
    48  H    7.717448   6.227610   5.307683   5.703401   4.362459
    49  Mg   5.652795   4.244677   3.031364   4.248442   3.129877
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.764821   0.000000
    23  H    7.443551   1.773212   0.000000
    24  H    7.582493   1.768500   1.777418   0.000000
    25  H    7.485624   2.501714   2.541038   3.102906   0.000000
    26  H    7.616518   2.503416   3.099890   2.556345   1.756997
    27  H    5.177493   4.812831   3.749701   4.628130   2.824736
    28  H    5.703065   4.209848   3.904413   2.859394   3.850729
    29  H    3.264972   6.314920   5.418609   4.944717   5.410567
    30  H    7.074292   6.696999   5.002216   6.265777   6.790444
    31  H    8.515880   7.910688   6.324489   7.747698   8.011149
    32  H    7.319890   8.451106   6.731351   7.938535   8.372213
    33  H    7.401968   7.047673   5.469702   7.080342   6.435288
    34  H    7.641225   8.716440   7.072374   8.586149   8.068152
    35  H    4.952176   5.780936   4.160042   5.410992   4.625335
    36  H    5.874850   9.736680   7.993453   9.170834   8.840160
    37  H    3.642434   9.752875   8.100405   8.937846   8.512814
    38  H    4.398460  10.039474   8.613469   8.506730   9.811731
    39  H    4.403945   9.250597   8.041111   7.593701   9.137527
    40  H    5.505582  10.940711   9.684301   9.286244  10.865278
    41  H    4.332005  11.060013   9.916050   9.444672  10.520533
    42  H    4.323157  11.716099  10.376248  10.180821  11.100078
    43  H    2.188259   8.134855   6.693483   6.752893   7.464868
    44  H    3.194027  11.516946  10.327146  10.139951  10.360264
    45  H    2.170518  10.380273   9.213864   9.288454   8.789820
    46  O    3.381132   8.355553   7.211674   7.792450   6.321300
    47  H    3.922468   8.308898   7.343553   7.807159   6.146832
    48  H    3.997368   9.024570   7.837765   8.562078   6.942794
    49  Mg   2.050823   7.445082   6.093981   6.581990   5.882756
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.896128   0.000000
    28  H    2.793669   4.218271   0.000000
    29  H    4.935324   4.249040   2.557308   0.000000
    30  H    7.763479   5.688419   7.351167   7.131434   0.000000
    31  H    9.169815   6.948579   9.034413   8.837992   1.773849
    32  H    9.364540   6.876843   8.721489   8.073142   1.777034
    33  H    7.837500   5.008824   8.029205   7.782101   2.535076
    34  H    9.410924   6.309954   9.293356   8.651654   3.098550
    35  H    5.762584   2.499122   5.529825   5.031504   3.470012
    36  H    9.906149   6.508790   9.099934   7.750926   4.159981
    37  H    9.301670   5.860173   8.076030   6.198338   5.581466
    38  H    9.721042   8.126915   7.335654   5.465545   6.951424
    39  H    8.752393   7.807555   6.152486   4.448831   7.472282
    40  H   10.518145   9.409691   7.914579   6.138262   8.506965
    41  H   10.080819   8.883807   7.419964   5.235541   9.457081
    42  H   10.918479   9.158353   8.411832   6.109337   9.053373
    43  H    7.516437   5.556402   5.357816   3.274305   5.828585
    44  H   10.170103   8.248628   7.865610   5.337114   9.858761
    45  H    8.858497   6.437352   7.071718   4.639731   9.089461
    46  O    6.958770   3.674004   6.251288   4.673647   7.509427
    47  H    6.675121   3.744549   6.112323   4.713520   8.211303
    48  H    7.732103   4.239574   7.175854   5.617564   7.735509
    49  Mg   6.374425   3.295250   5.133953   3.319060   6.042919
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770486   0.000000
    33  H    2.499863   3.099036   0.000000
    34  H    2.500026   2.556953   1.755992   0.000000
    35  H    4.670064   4.427395   2.877207   3.967351   0.000000
    36  H    4.370169   3.150297   3.814934   2.693934   4.216641
    37  H    6.407150   5.087558   5.391107   4.887026   4.249420
    38  H    8.344685   6.809814   8.539652   8.441824   6.990680
    39  H    9.060828   7.730301   9.086432   9.312712   7.163954
    40  H    9.940361   8.450937  10.210555  10.180996   8.541323
    41  H   10.985415   9.535706  10.689985  10.772429   8.533611
    42  H   10.407277   8.812935  10.231793  10.035729   8.386799
    43  H    7.391652   6.098880   6.873824   7.113449   4.746465
    44  H   11.268538   9.844631  10.428001  10.423907   8.123926
    45  H   10.426779   9.231833   9.083622   9.228879   6.638792
    46  O    8.655442   7.958398   6.700945   7.192120   4.280271
    47  H    9.396080   8.786788   7.373771   7.999453   4.871249
    48  H    8.716445   8.032471   6.680497   7.013194   4.573505
    49  Mg   7.409041   6.541281   5.862423   6.371761   3.226399
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554235   0.000000
    38  H    6.612301   5.444855   0.000000
    39  H    7.757534   6.436824   1.783685   0.000000
    40  H    8.375057   7.102509   1.767042   1.767981   0.000000
    41  H    8.794401   6.893795   3.094077   2.537545   2.490039
    42  H    7.813407   5.987649   2.535441   3.094203   2.490961
    43  H    5.514500   3.968433   2.665909   2.735473   4.005612
    44  H    8.238253   5.846331   4.761064   4.723334   5.005715
    45  H    7.297104   4.794323   5.975132   5.949857   6.763598
    46  O    6.108929   4.287195   7.578601   7.587334   8.837140
    47  H    7.057349   5.257825   8.214186   8.045501   9.360933
    48  H    5.898238   4.160621   8.093701   8.274809   9.425600
    49  Mg   5.166424   3.389565   5.756682   5.760539   7.085582
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760354   0.000000
    43  H    3.838726   3.786922   0.000000
    44  H    2.864767   2.924921   4.220567   0.000000
    45  H    4.937139   4.964600   4.250321   2.552912   0.000000
    46  O    7.641379   7.629235   5.068820   5.923800   3.541835
    47  H    8.007660   8.171444   5.669580   6.246881   3.807205
    48  H    8.268738   8.086309   5.684684   6.387176   3.968546
    49  Mg   6.246388   6.239191   3.159921   5.183102   3.443271
                   46         47         48         49
    46  O    0.000000
    47  H    0.978166   0.000000
    48  H    0.977811   1.604932   0.000000
    49  Mg   2.019182   2.689088   2.708189   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.341124   -3.009382   -1.792061
      2          6           0        3.860092   -3.447084   -0.380788
      3          6           0        2.502039   -2.900535   -0.042521
      4          6           0        2.097967   -1.853343    0.768885
      5          7           0        1.316415   -3.373693   -0.625159
      6          6           0        0.262424   -2.632646   -0.179919
      7          7           0        0.699275   -1.682196    0.674857
      8          6           0        3.114838    3.871903   -2.090507
      9          6           0        3.176874    3.827765   -0.539004
     10          6           0        1.982311    3.151903    0.075445
     11          6           0        1.751491    1.833231    0.428143
     12          7           0        0.775551    3.809139    0.358510
     13          6           0       -0.125774    2.914682    0.856029
     14          7           0        0.433898    1.686081    0.914869
     15          6           0       -4.128780    0.045655   -3.225586
     16          6           0       -4.920554   -0.200098   -1.923789
     17          6           0       -4.039959   -0.260234   -0.704580
     18          6           0       -2.676010   -0.088614   -0.535763
     19          7           0       -4.524516   -0.528347    0.586046
     20          6           0       -3.489221   -0.516456    1.473968
     21          7           0       -2.334605   -0.250538    0.826923
     22          1           0        5.338449   -3.417460   -1.986780
     23          1           0        4.399994   -1.917485   -1.869910
     24          1           0        3.674111   -3.374706   -2.583223
     25          1           0        4.573443   -3.097978    0.373574
     26          1           0        3.851899   -4.543618   -0.316742
     27          1           0        2.713496   -1.241908    1.410269
     28          1           0        1.255604   -4.153361   -1.271486
     29          1           0       -0.761625   -2.797892   -0.475675
     30          1           0        3.069517    2.861441   -2.513234
     31          1           0        4.010153    4.365062   -2.483741
     32          1           0        2.241342    4.432260   -2.446134
     33          1           0        4.079488    3.290073   -0.227880
     34          1           0        3.273537    4.847928   -0.144004
     35          1           0        2.432416    1.001899    0.346345
     36          1           0        0.604813    4.799805    0.220522
     37          1           0       -1.131735    3.172511    1.148115
     38          1           0       -3.593911    1.002963   -3.196674
     39          1           0       -3.405597   -0.757309   -3.414643
     40          1           0       -4.815830    0.078466   -4.076821
     41          1           0       -5.484531   -1.140091   -2.010846
     42          1           0       -5.666607    0.597326   -1.793874
     43          1           0       -1.940704    0.146583   -1.288642
     44          1           0       -5.496368   -0.703334    0.820407
     45          1           0       -3.601924   -0.696531    2.531664
     46          8           0       -0.201443   -0.323136    3.449213
     47          1           0       -0.082649   -1.182966    3.900199
     48          1           0       -0.124670    0.409943    4.091721
     49         12           0       -0.384656   -0.120011    1.448646
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2039293      0.1558065      0.1182836
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.2776050365 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12315 LenP2D=   47608.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000289    0.000016   -0.000058 Ang=  -0.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400892836     A.U. after    8 cycles
            NFock=  8  Conv=0.49D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12315 LenP2D=   47608.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000011621    0.000007904   -0.000009948
      3        6           0.000046750   -0.000039402    0.000025227
      4        6          -0.000012221    0.000034876   -0.000010158
      5        7          -0.000044518    0.000005642   -0.000004794
      6        6          -0.000009011    0.000009342   -0.000031422
      7        7           0.000040120   -0.000019109    0.000038043
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000005796   -0.000000047    0.000006670
     10        6           0.000013720    0.000016386   -0.000027950
     11        6          -0.000007916    0.000000564    0.000015825
     12        7          -0.000016183    0.000008166    0.000026971
     13        6          -0.000000679   -0.000045953   -0.000013633
     14        7          -0.000011122    0.000034530   -0.000009316
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001009    0.000001007    0.000001033
     17        6           0.000005404   -0.000009385   -0.000010364
     18        6          -0.000012611    0.000010999    0.000005436
     19        7           0.000003090    0.000003055    0.000011712
     20        6          -0.000008069   -0.000015777    0.000007043
     21        7           0.000017427    0.000027864   -0.000019088
     22        1           0.000000735   -0.000000525   -0.000000100
     23        1           0.000000633   -0.000003560   -0.000000140
     24        1          -0.000002862    0.000000569   -0.000002226
     25        1           0.000004714    0.000000982   -0.000000044
     26        1          -0.000003382    0.000004056    0.000003651
     27        1          -0.000000690   -0.000006989    0.000002881
     28        1           0.000004455   -0.000002206   -0.000006130
     29        1          -0.000003294    0.000004699    0.000011209
     30        1           0.000000809    0.000001539   -0.000001275
     31        1           0.000001485   -0.000000773   -0.000001506
     32        1          -0.000002305   -0.000001547    0.000000022
     33        1           0.000002793    0.000000076    0.000000634
     34        1           0.000000951   -0.000003032    0.000001731
     35        1           0.000002341    0.000006339   -0.000006480
     36        1           0.000000917   -0.000004204    0.000000122
     37        1          -0.000004643    0.000002616    0.000001030
     38        1          -0.000000789    0.000000827    0.000000333
     39        1          -0.000000536    0.000000315   -0.000001097
     40        1          -0.000000321    0.000000535   -0.000001110
     41        1           0.000000400    0.000000026   -0.000000399
     42        1          -0.000000766    0.000000905    0.000000535
     43        1           0.000000517   -0.000002276    0.000000498
     44        1          -0.000000472    0.000002653   -0.000002323
     45        1           0.000004924    0.000000948   -0.000000680
     46        8          -0.000036459    0.000054367    0.000054392
     47        1           0.000009473   -0.000001932    0.000008310
     48        1           0.000017633   -0.000005411   -0.000017297
     49       12           0.000014866   -0.000081642   -0.000047500
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000081642 RMS     0.000016377

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000046887 RMS     0.000008596
 Search for a local minimum.
 Step number  32 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31   32
 DE= -4.91D-07 DEPred=-4.58D-07 R= 1.07D+00
 Trust test= 1.07D+00 RLast= 1.45D-02 DXMaxT set to 2.07D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00045   0.00073   0.00214   0.00229   0.00231
     Eigenvalues ---    0.00233   0.00261   0.00548   0.00721   0.00934
     Eigenvalues ---    0.01383   0.01438   0.01490   0.01620   0.01753
     Eigenvalues ---    0.01823   0.01863   0.01877   0.01895   0.01931
     Eigenvalues ---    0.02016   0.02171   0.02203   0.02280   0.02500
     Eigenvalues ---    0.02744   0.03173   0.03329   0.03582   0.03639
     Eigenvalues ---    0.03982   0.04046   0.04067   0.04308   0.05240
     Eigenvalues ---    0.05298   0.05308   0.05346   0.05360   0.05367
     Eigenvalues ---    0.05510   0.05553   0.05560   0.05571   0.06124
     Eigenvalues ---    0.07429   0.09397   0.09442   0.09470   0.09559
     Eigenvalues ---    0.10151   0.12101   0.12158   0.12755   0.12840
     Eigenvalues ---    0.12911   0.12958   0.14450   0.15716   0.15984
     Eigenvalues ---    0.15989   0.15996   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16004   0.16007   0.16013   0.16021   0.16038
     Eigenvalues ---    0.16083   0.16491   0.17337   0.19623   0.21517
     Eigenvalues ---    0.22198   0.22568   0.22760   0.22815   0.23165
     Eigenvalues ---    0.23529   0.23630   0.24166   0.24625   0.25063
     Eigenvalues ---    0.26177   0.27410   0.27764   0.28019   0.31817
     Eigenvalues ---    0.31944   0.32211   0.33710   0.33718   0.33769
     Eigenvalues ---    0.33799   0.33873   0.33953   0.34021   0.34022
     Eigenvalues ---    0.34088   0.34114   0.34119   0.34220   0.34239
     Eigenvalues ---    0.34293   0.34529   0.35745   0.36119   0.36195
     Eigenvalues ---    0.36333   0.36356   0.36791   0.39252   0.39449
     Eigenvalues ---    0.40384   0.42757   0.42986   0.43091   0.45226
     Eigenvalues ---    0.45420   0.45488   0.45530   0.45578   0.46074
     Eigenvalues ---    0.49118   0.49492   0.49700   0.51163   0.53298
     Eigenvalues ---    0.53957   0.54396   0.550491000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-5.67658866D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44218   -0.47094   -0.10933    0.12188    0.01621
 Iteration  1 RMS(Cart)=  0.00120698 RMS(Int)=  0.00000105
 Iteration  2 RMS(Cart)=  0.00000081 RMS(Int)=  0.00000094
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00000   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00000   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93648   0.00000  -0.00004   0.00002  -0.00002   2.93646
    R2        2.06932   0.00000   0.00000   0.00000   0.00000   2.06931
    R3        2.07161   0.00000  -0.00003   0.00000  -0.00003   2.07159
    R4        2.07380   0.00000  -0.00002   0.00000  -0.00003   2.07377
    R5        2.83928   0.00000   0.00000   0.00000   0.00000   2.83928
    R6        2.06992   0.00000  -0.00003   0.00000  -0.00002   2.06990
    R7        2.07574   0.00000  -0.00003   0.00000  -0.00003   2.07571
    R8        2.61730   0.00001   0.00003   0.00000   0.00003   2.61733
    R9        2.65172  -0.00004  -0.00009  -0.00004  -0.00013   2.65159
   R10        2.66878   0.00000  -0.00002   0.00002  -0.00001   2.66878
   R11        2.03889   0.00000  -0.00002  -0.00001  -0.00002   2.03887
   R12        2.57605   0.00002   0.00004   0.00002   0.00006   2.57611
   R13        1.91723   0.00000  -0.00001   0.00000  -0.00001   1.91722
   R14        2.55276  -0.00002  -0.00007  -0.00001  -0.00008   2.55268
   R15        2.03833   0.00000  -0.00002   0.00000  -0.00002   2.03831
   R16        3.87927   0.00000   0.00000   0.00001   0.00001   3.87928
   R17        2.93544   0.00000  -0.00005   0.00000  -0.00004   2.93540
   R18        2.07163   0.00000  -0.00002   0.00000  -0.00002   2.07161
   R19        2.06960   0.00000   0.00000  -0.00001  -0.00001   2.06959
   R20        2.07308   0.00000  -0.00002   0.00001  -0.00001   2.07307
   R21        2.84171   0.00000   0.00003  -0.00002   0.00001   2.84172
   R22        2.07063   0.00000  -0.00002   0.00000  -0.00002   2.07061
   R23        2.07535   0.00000  -0.00002   0.00000  -0.00002   2.07533
   R24        2.61614   0.00000   0.00001  -0.00001   0.00000   2.61614
   R25        2.65125  -0.00002  -0.00008   0.00000  -0.00008   2.65117
   R26        2.66887   0.00001   0.00001   0.00001   0.00002   2.66889
   R27        2.03658  -0.00001  -0.00004  -0.00001  -0.00004   2.03654
   R28        2.57722   0.00002   0.00006   0.00000   0.00006   2.57728
   R29        1.91750   0.00000  -0.00002   0.00000  -0.00002   1.91748
   R30        2.55369  -0.00003  -0.00011  -0.00001  -0.00012   2.55357
   R31        2.03858   0.00000  -0.00003   0.00000  -0.00003   2.03855
   R32        3.88058   0.00002   0.00033   0.00004   0.00037   3.88095
   R33        2.91654   0.00000   0.00001   0.00000   0.00001   2.91655
   R34        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R35        2.07310   0.00000   0.00000   0.00000   0.00000   2.07310
   R36        2.06812   0.00000   0.00000   0.00000   0.00000   2.06812
   R37        2.84436   0.00000   0.00000  -0.00001  -0.00001   2.84435
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07815   0.00000   0.00000   0.00000   0.00000   2.07814
   R40        2.61733   0.00000   0.00002  -0.00001   0.00001   2.61734
   R41        2.65397  -0.00001  -0.00003   0.00000  -0.00003   2.65394
   R42        2.67227   0.00000  -0.00001   0.00000  -0.00001   2.67226
   R43        2.03777   0.00000   0.00000   0.00000   0.00000   2.03777
   R44        2.57751   0.00000   0.00003   0.00000   0.00003   2.57754
   R45        1.91790   0.00000   0.00000   0.00000   0.00000   1.91790
   R46        2.55114   0.00000  -0.00002   0.00000  -0.00002   2.55112
   R47        2.03867   0.00000   0.00000   0.00000   0.00000   2.03867
   R48        3.87549   0.00001   0.00002   0.00001   0.00003   3.87552
   R49        1.84847   0.00000  -0.00003   0.00001  -0.00002   1.84844
   R50        1.84780   0.00000  -0.00004   0.00000  -0.00003   1.84776
   R51        3.81570  -0.00005   0.00035  -0.00030   0.00005   3.81575
    A1        1.91608   0.00000   0.00001  -0.00001   0.00000   1.91609
    A2        1.94086   0.00000   0.00001  -0.00001   0.00000   1.94086
    A3        1.95286   0.00000   0.00001  -0.00001   0.00000   1.95285
    A4        1.88561   0.00000   0.00001   0.00001   0.00002   1.88563
    A5        1.87687   0.00000  -0.00004   0.00002  -0.00002   1.87685
    A6        1.88917   0.00000   0.00000   0.00000   0.00001   1.88917
    A7        1.96255   0.00000  -0.00002  -0.00003  -0.00005   1.96250
    A8        1.91144   0.00000   0.00002  -0.00001   0.00001   1.91145
    A9        1.91394   0.00000  -0.00001  -0.00001  -0.00002   1.91393
   A10        1.89406   0.00000  -0.00007   0.00000  -0.00006   1.89399
   A11        1.92119   0.00001   0.00006   0.00004   0.00010   1.92129
   A12        1.85758   0.00000   0.00001   0.00000   0.00002   1.85759
   A13        2.30586  -0.00003  -0.00013  -0.00008  -0.00021   2.30565
   A14        2.15025   0.00003   0.00011   0.00008   0.00019   2.15044
   A15        1.82523   0.00000   0.00001   0.00000   0.00002   1.82524
   A16        1.91938   0.00000  -0.00002   0.00000  -0.00002   1.91935
   A17        2.22723   0.00000  -0.00003  -0.00002  -0.00005   2.22718
   A18        2.13639   0.00001   0.00005   0.00002   0.00007   2.13647
   A19        1.91173   0.00000  -0.00001   0.00001   0.00000   1.91173
   A20        2.18253   0.00000   0.00002   0.00002   0.00004   2.18257
   A21        2.18889  -0.00001  -0.00002  -0.00003  -0.00005   2.18885
   A22        1.91677   0.00000   0.00000  -0.00001   0.00000   1.91677
   A23        2.16665  -0.00001  -0.00004  -0.00002  -0.00006   2.16659
   A24        2.19976   0.00000   0.00004   0.00002   0.00006   2.19982
   A25        1.85162   0.00000   0.00001   0.00000   0.00001   1.85163
   A26        2.20195  -0.00004  -0.00028  -0.00025  -0.00052   2.20143
   A27        2.21828   0.00004   0.00029   0.00022   0.00051   2.21879
   A28        1.93971   0.00000   0.00000   0.00001   0.00001   1.93972
   A29        1.91641   0.00000   0.00001  -0.00002  -0.00001   1.91640
   A30        1.94991   0.00000   0.00000   0.00003   0.00003   1.94994
   A31        1.88641   0.00000   0.00000   0.00000   0.00000   1.88641
   A32        1.88904   0.00000  -0.00002   0.00000  -0.00002   1.88902
   A33        1.88023   0.00000   0.00001  -0.00003  -0.00002   1.88021
   A34        1.97052   0.00000   0.00005  -0.00003   0.00003   1.97055
   A35        1.90757   0.00000  -0.00002   0.00002   0.00000   1.90757
   A36        1.91384   0.00000  -0.00001   0.00001   0.00000   1.91384
   A37        1.89421   0.00000   0.00001  -0.00004  -0.00004   1.89417
   A38        1.91820   0.00000  -0.00003   0.00003  -0.00001   1.91819
   A39        1.85585   0.00000   0.00000   0.00001   0.00001   1.85586
   A40        2.29782  -0.00001   0.00001  -0.00004  -0.00003   2.29779
   A41        2.15937   0.00001  -0.00001   0.00001   0.00000   2.15937
   A42        1.82493   0.00000   0.00000   0.00002   0.00002   1.82495
   A43        1.92047   0.00000  -0.00001  -0.00001  -0.00002   1.92045
   A44        2.22696   0.00000   0.00007  -0.00003   0.00003   2.22699
   A45        2.13559   0.00000  -0.00005   0.00005  -0.00001   2.13558
   A46        1.91221   0.00000   0.00000  -0.00002  -0.00002   1.91219
   A47        2.18298   0.00000  -0.00001   0.00003   0.00002   2.18300
   A48        2.18796   0.00000   0.00001  -0.00001   0.00001   2.18797
   A49        1.91607   0.00000   0.00001   0.00002   0.00002   1.91609
   A50        2.16314  -0.00001  -0.00006  -0.00001  -0.00006   2.16308
   A51        2.20397   0.00000   0.00005  -0.00001   0.00004   2.20401
   A52        1.85110   0.00000   0.00001   0.00000   0.00000   1.85111
   A53        2.15688   0.00002   0.00002   0.00009   0.00011   2.15698
   A54        2.27293  -0.00002  -0.00003  -0.00010  -0.00012   2.27281
   A55        1.94644   0.00000  -0.00001   0.00001   0.00000   1.94643
   A56        1.94658   0.00000  -0.00001  -0.00001  -0.00001   1.94657
   A57        1.91641   0.00000   0.00000   0.00000   0.00000   1.91641
   A58        1.89850   0.00000   0.00000   0.00000   0.00000   1.89850
   A59        1.87594   0.00000   0.00001   0.00001   0.00001   1.87596
   A60        1.87732   0.00000   0.00001   0.00000   0.00001   1.87733
   A61        1.97083   0.00000  -0.00001  -0.00003  -0.00003   1.97080
   A62        1.90969   0.00000  -0.00002   0.00000  -0.00002   1.90968
   A63        1.90945   0.00000   0.00000   0.00001   0.00002   1.90947
   A64        1.90713   0.00000   0.00001   0.00000   0.00001   1.90714
   A65        1.90729   0.00000   0.00001   0.00001   0.00002   1.90731
   A66        1.85590   0.00000   0.00000   0.00000   0.00001   1.85591
   A67        2.30490   0.00000  -0.00004  -0.00003  -0.00007   2.30483
   A68        2.15335   0.00000   0.00003   0.00003   0.00006   2.15340
   A69        1.82494   0.00000   0.00001   0.00000   0.00001   1.82495
   A70        1.91880   0.00000  -0.00001   0.00000  -0.00002   1.91878
   A71        2.23120   0.00000   0.00001  -0.00001   0.00000   2.23120
   A72        2.13311   0.00000   0.00001   0.00001   0.00002   2.13313
   A73        1.91208   0.00000   0.00000   0.00001   0.00001   1.91208
   A74        2.18402   0.00000   0.00001   0.00001   0.00002   2.18404
   A75        2.18709   0.00000  -0.00001  -0.00001  -0.00003   2.18706
   A76        1.91653   0.00000  -0.00001  -0.00002  -0.00002   1.91651
   A77        2.16216   0.00000  -0.00001   0.00000  -0.00001   2.16214
   A78        2.20450   0.00001   0.00002   0.00002   0.00004   2.20454
   A79        1.85244   0.00000   0.00002   0.00001   0.00003   1.85246
   A80        2.11110  -0.00002  -0.00018  -0.00011  -0.00030   2.11081
   A81        2.31915   0.00002   0.00016   0.00010   0.00026   2.31941
   A82        1.92466   0.00000   0.00016  -0.00003   0.00013   1.92480
   A83        2.16066  -0.00002  -0.00035  -0.00007  -0.00042   2.16024
   A84        2.19289   0.00002   0.00023   0.00014   0.00037   2.19326
   A85        1.93998   0.00000   0.00010   0.00007   0.00017   1.94015
   A86        1.91701   0.00000   0.00028   0.00019   0.00047   1.91748
   A87        1.82244   0.00001  -0.00013  -0.00013  -0.00026   1.82218
   A88        1.93497   0.00000  -0.00018  -0.00033  -0.00051   1.93447
   A89        1.88583  -0.00004  -0.00031  -0.00012  -0.00044   1.88539
   A90        1.96085   0.00002   0.00024   0.00034   0.00058   1.96143
    D1        3.12618   0.00000  -0.00009  -0.00002  -0.00011   3.12607
    D2        1.01893   0.00000   0.00000   0.00000   0.00000   1.01893
    D3       -1.01341   0.00000  -0.00002   0.00000  -0.00002  -1.01343
    D4        1.04042   0.00000  -0.00011  -0.00002  -0.00013   1.04029
    D5       -1.06682   0.00000  -0.00003   0.00000  -0.00003  -1.06685
    D6       -3.09916   0.00000  -0.00005   0.00000  -0.00005  -3.09921
    D7       -1.07455   0.00000  -0.00013  -0.00001  -0.00014  -1.07469
    D8        3.10139   0.00000  -0.00004   0.00001  -0.00003   3.10136
    D9        1.06905   0.00000  -0.00006   0.00001  -0.00005   1.06900
   D10       -1.79638   0.00000  -0.00060   0.00069   0.00009  -1.79630
   D11        1.26933   0.00000  -0.00074   0.00055  -0.00019   1.26914
   D12        0.32082   0.00000  -0.00064   0.00066   0.00003   0.32085
   D13       -2.89665   0.00000  -0.00078   0.00053  -0.00025  -2.89690
   D14        2.34728   0.00000  -0.00062   0.00069   0.00007   2.34734
   D15       -0.87020   0.00000  -0.00076   0.00055  -0.00021  -0.87041
   D16        3.06669   0.00000  -0.00010  -0.00008  -0.00018   3.06651
   D17       -0.09517   0.00000  -0.00031  -0.00017  -0.00048  -0.09565
   D18       -0.00932   0.00000   0.00002   0.00004   0.00005  -0.00927
   D19        3.11201   0.00000  -0.00019  -0.00005  -0.00024   3.11177
   D20       -3.07890   0.00001   0.00011   0.00019   0.00030  -3.07860
   D21        0.07179   0.00000   0.00007   0.00018   0.00025   0.07205
   D22        0.00456   0.00000  -0.00001   0.00008   0.00007   0.00463
   D23       -3.12794   0.00000  -0.00004   0.00007   0.00003  -3.12791
   D24        0.01072   0.00000  -0.00002  -0.00014  -0.00016   0.01057
   D25       -2.97834  -0.00001  -0.00022   0.00002  -0.00019  -2.97853
   D26       -3.11185   0.00000   0.00018  -0.00005   0.00012  -3.11173
   D27        0.18226  -0.00001  -0.00002   0.00011   0.00009   0.18235
   D28        0.00205   0.00000   0.00000  -0.00017  -0.00018   0.00187
   D29       -3.13676  -0.00001  -0.00020  -0.00009  -0.00028  -3.13705
   D30        3.13450   0.00000   0.00003  -0.00016  -0.00013   3.13437
   D31       -0.00431   0.00000  -0.00016  -0.00008  -0.00024  -0.00455
   D32       -0.00767   0.00000   0.00001   0.00019   0.00020  -0.00747
   D33        2.97952   0.00000   0.00015  -0.00003   0.00012   2.97963
   D34        3.13107   0.00001   0.00021   0.00010   0.00031   3.13138
   D35       -0.16492   0.00000   0.00034  -0.00012   0.00023  -0.16470
   D36        0.87296  -0.00002  -0.00031  -0.00012  -0.00042   0.87254
   D37        3.02084  -0.00001  -0.00028  -0.00035  -0.00063   3.02021
   D38       -1.15623   0.00002   0.00008   0.00007   0.00015  -1.15608
   D39       -2.08457  -0.00002  -0.00050   0.00011  -0.00039  -2.08496
   D40        0.06331  -0.00001  -0.00047  -0.00013  -0.00060   0.06271
   D41        2.16942   0.00002  -0.00011   0.00030   0.00018   2.16961
   D42       -1.04681   0.00000  -0.00005   0.00007   0.00002  -1.04679
   D43        1.06318   0.00000  -0.00002   0.00001  -0.00001   1.06317
   D44        3.09116   0.00000  -0.00003   0.00004   0.00001   3.09116
   D45       -3.13304   0.00000  -0.00006   0.00007   0.00001  -3.13303
   D46       -1.02305   0.00000  -0.00003   0.00001  -0.00002  -1.02307
   D47        1.00493   0.00000  -0.00004   0.00004   0.00000   1.00493
   D48        1.06515   0.00000  -0.00007   0.00010   0.00003   1.06517
   D49       -3.10805   0.00000  -0.00004   0.00004   0.00000  -3.10805
   D50       -1.08007   0.00000  -0.00006   0.00007   0.00001  -1.08006
   D51        1.59435   0.00000  -0.00110   0.00175   0.00065   1.59500
   D52       -1.48953   0.00000  -0.00107   0.00198   0.00092  -1.48861
   D53       -0.52322   0.00000  -0.00111   0.00177   0.00066  -0.52256
   D54        2.67608   0.00000  -0.00108   0.00201   0.00092   2.67701
   D55       -2.54604   0.00000  -0.00110   0.00177   0.00067  -2.54537
   D56        0.65326   0.00000  -0.00107   0.00201   0.00093   0.65420
   D57       -3.09125   0.00000  -0.00006   0.00008   0.00002  -3.09123
   D58        0.03085   0.00000   0.00023   0.00011   0.00035   0.03120
   D59        0.00076   0.00000  -0.00009  -0.00012  -0.00021   0.00054
   D60        3.12285   0.00000   0.00021  -0.00009   0.00012   3.12297
   D61        3.09687   0.00000  -0.00009   0.00010   0.00000   3.09687
   D62       -0.05293   0.00000   0.00002  -0.00012  -0.00010  -0.05303
   D63       -0.00018   0.00001  -0.00007   0.00028   0.00021   0.00002
   D64        3.13320   0.00000   0.00004   0.00006   0.00010   3.13331
   D65       -0.00105   0.00000   0.00022  -0.00008   0.00014  -0.00092
   D66        3.07472   0.00000   0.00023  -0.00024  -0.00002   3.07470
   D67       -3.12436   0.00000  -0.00007  -0.00011  -0.00017  -3.12453
   D68       -0.04859   0.00000  -0.00006  -0.00027  -0.00033  -0.04892
   D69       -0.00048  -0.00001   0.00021  -0.00034  -0.00013  -0.00061
   D70       -3.13768   0.00000   0.00011  -0.00021  -0.00010  -3.13778
   D71       -3.13384   0.00000   0.00010  -0.00013  -0.00003  -3.13386
   D72        0.01215   0.00000   0.00000   0.00001   0.00000   0.01216
   D73        0.00092   0.00000  -0.00026   0.00026   0.00000   0.00092
   D74       -3.06883   0.00000  -0.00027   0.00043   0.00015  -3.06868
   D75        3.13799   0.00000  -0.00016   0.00012  -0.00004   3.13796
   D76        0.06824   0.00000  -0.00017   0.00029   0.00012   0.06836
   D77       -0.29768   0.00000   0.00011  -0.00122  -0.00112  -0.29880
   D78       -2.43521  -0.00001  -0.00019  -0.00129  -0.00148  -2.43669
   D79        1.69217  -0.00001  -0.00017  -0.00142  -0.00159   1.69059
   D80        2.76103   0.00000   0.00012  -0.00143  -0.00130   2.75973
   D81        0.62350   0.00000  -0.00018  -0.00149  -0.00166   0.62183
   D82       -1.53230   0.00000  -0.00016  -0.00162  -0.00177  -1.53408
   D83       -1.06569   0.00000   0.00001   0.00002   0.00003  -1.06566
   D84        3.08931   0.00000   0.00002   0.00003   0.00005   3.08936
   D85        1.06254   0.00000   0.00002   0.00002   0.00005   1.06258
   D86        1.06081   0.00000   0.00000   0.00002   0.00002   1.06082
   D87       -1.06738   0.00000   0.00001   0.00003   0.00004  -1.06734
   D88       -3.09415   0.00000   0.00002   0.00002   0.00004  -3.09412
   D89        3.14005   0.00000   0.00001   0.00001   0.00002   3.14007
   D90        1.01187   0.00000   0.00002   0.00002   0.00004   1.01190
   D91       -1.01491   0.00000   0.00002   0.00001   0.00003  -1.01487
   D92        0.04778   0.00000   0.00010  -0.00032  -0.00023   0.04756
   D93       -3.09448   0.00000   0.00015  -0.00043  -0.00027  -3.09476
   D94        2.17741   0.00000   0.00008  -0.00034  -0.00026   2.17715
   D95       -0.96485   0.00000   0.00013  -0.00044  -0.00031  -0.96516
   D96       -2.08166   0.00000   0.00009  -0.00033  -0.00024  -2.08190
   D97        1.05926   0.00000   0.00014  -0.00043  -0.00029   1.05898
   D98       -3.14043   0.00000  -0.00001   0.00006   0.00005  -3.14039
   D99        0.01464   0.00000  -0.00007  -0.00001  -0.00008   0.01456
   D100       0.00174   0.00000  -0.00006   0.00015   0.00009   0.00183
   D101      -3.12637   0.00000  -0.00011   0.00007  -0.00004  -3.12641
   D102       3.14070   0.00000   0.00004  -0.00016  -0.00012   3.14058
   D103      -0.00148   0.00000  -0.00005  -0.00005  -0.00010  -0.00158
   D104      -0.00141   0.00000   0.00008  -0.00023  -0.00016  -0.00156
   D105       3.13960   0.00000  -0.00001  -0.00013  -0.00014   3.13946
   D106      -0.00146   0.00000   0.00002  -0.00001   0.00002  -0.00144
   D107       3.11055   0.00000  -0.00026  -0.00004  -0.00030   3.11024
   D108       3.12755   0.00000   0.00007   0.00006   0.00013   3.12768
   D109      -0.04363   0.00000  -0.00021   0.00002  -0.00019  -0.04382
   D110       0.00055   0.00000  -0.00007   0.00024   0.00018   0.00073
   D111      -3.14033   0.00000  -0.00001   0.00009   0.00008  -3.14026
   D112      -3.14046   0.00000   0.00002   0.00013   0.00015  -3.14030
   D113       0.00185   0.00000   0.00007  -0.00002   0.00005   0.00190
   D114       0.00054   0.00000   0.00003  -0.00014  -0.00012   0.00042
   D115      -3.10643   0.00000   0.00037  -0.00009   0.00027  -3.10616
   D116       3.14140   0.00000  -0.00003   0.00002  -0.00001   3.14139
   D117       0.03443   0.00000   0.00031   0.00007   0.00038   0.03481
   D118      -1.15859   0.00001  -0.00001   0.00011   0.00010  -1.15849
   D119       0.99223   0.00001   0.00018   0.00011   0.00030   0.99253
   D120       3.10430  -0.00002  -0.00017  -0.00005  -0.00022   3.10408
   D121       1.94421   0.00000  -0.00038   0.00006  -0.00033   1.94389
   D122      -2.18815   0.00001  -0.00019   0.00006  -0.00013  -2.18828
   D123      -0.07608  -0.00002  -0.00055  -0.00010  -0.00065  -0.07673
   D124      -0.52171  -0.00001   0.00028   0.00078   0.00106  -0.52065
   D125      -2.58821   0.00000   0.00038   0.00082   0.00120  -2.58701
   D126       1.55491   0.00000   0.00067   0.00110   0.00177   1.55668
   D127       2.50234   0.00000   0.00082   0.00117   0.00199   2.50433
   D128       0.43583   0.00001   0.00092   0.00121   0.00213   0.43796
   D129      -1.70423   0.00002   0.00121   0.00149   0.00270  -1.70153
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.005610     0.001800     NO 
 RMS     Displacement     0.001207     0.001200     NO 
 Predicted change in Energy=-1.327498D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.232119   -3.171696    1.620728
      3          6           0       -1.975761   -2.677195    0.961575
      4          6           0       -1.748444   -1.684550    0.022803
      5          7           0       -0.696516   -3.147281    1.295353
      6          6           0        0.241896   -2.456490    0.587854
      7          7           0       -0.361587   -1.542558   -0.202874
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.448523    4.082607    1.205641
     10          6           0       -1.426328    3.346460    0.384341
     11          6           0       -1.294324    2.005714    0.065670
     12          7           0       -0.303504    3.958390   -0.192759
     13          6           0        0.455707    3.017258   -0.823573
     14          7           0       -0.117775    1.801192   -0.688347
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.709138   -0.054461    1.008034
     17          6           0        4.580782   -0.159366    0.017413
     18          6           0        3.215149    0.034760    0.142655
     19          7           0        4.765789   -0.507526   -1.330514
     20          6           0        3.560318   -0.519286   -1.968578
     21          7           0        2.579859   -0.192088   -1.100173
     22          1           0       -4.318831   -3.020702    3.508015
     23          1           0       -3.411017   -1.552540    3.102246
     24          1           0       -2.563497   -2.987293    3.720581
     25          1           0       -4.090103   -2.845672    1.022941
     26          1           0       -3.251692   -4.269938    1.619203
     27          1           0       -2.483152   -1.093473   -0.501513
     28          1           0       -0.503711   -3.892834    1.955873
     29          1           0        1.303934   -2.630379    0.660458
     30          1           0       -1.920323    3.221422    3.160678
     31          1           0       -2.827145    4.743248    3.251397
     32          1           0       -1.109353    4.766195    2.823382
     33          1           0       -3.403549    3.550623    1.131356
     34          1           0       -2.618089    5.082092    0.783315
     35          1           0       -1.950529    1.196601    0.341619
     36          1           0       -0.094803    4.950554   -0.152213
     37          1           0        1.375861    3.234905   -1.342860
     38          1           0        4.709164    1.246196    2.469517
     39          1           0        4.554057   -0.494888    2.824626
     40          1           0        6.084747    0.341935    3.111816
     41          1           0        6.267941   -1.001426    1.023249
     42          1           0        6.417010    0.717033    0.671777
     43          1           0        2.666621    0.327055    1.023846
     44          1           0        5.660046   -0.717364   -1.762154
     45          1           0        3.434999   -0.758502   -3.013049
     46          8           0       -0.081557   -0.355193   -3.180321
     47          1           0       -0.307799   -1.234848   -3.543373
     48          1           0       -0.288811    0.343894   -3.831784
     49         12           0        0.542250   -0.050005   -1.284294
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553908   0.000000
     3  C    2.540614   1.502481   0.000000
     4  C    3.595178   2.639368   1.385031   0.000000
     5  N    3.262361   2.556511   1.403160   2.205793   0.000000
     6  C    4.401758   3.694203   2.259731   2.208310   1.363219
     7  N    4.594404   3.770885   2.291048   1.412255   2.220810
     8  C    6.996065   7.552509   7.102265   6.479775   7.609443
     9  C    7.048121   7.308300   6.780708   5.928686   7.439682
    10  C    6.856574   6.875747   6.076141   5.054258   6.597821
    11  C    5.923433   5.742720   4.816289   3.718348   5.331309
    12  N    7.988782   7.918564   6.939735   5.828987   7.270454
    13  C    7.876995   7.607747   6.444035   5.261333   6.619593
    14  N    6.680959   6.305600   5.121553   3.913465   5.362592
    15  C    9.117429   9.171967   7.923942   7.637414   6.937320
    16  C    9.679458   9.488869   8.120257   7.696974   7.119024
    17  C    8.887577   8.525619   7.086548   6.510401   6.197632
    18  C    7.704091   7.350736   5.913618   5.254298   5.172545
    19  N    9.508978   8.931639   7.443765   6.756633   6.610618
    20  C    8.843339   8.127460   6.624994   5.788470   5.973294
    21  N    7.683840   7.075342   5.583927   4.714099   5.020593
    22  H    1.095034   2.183024   3.477402   4.531986   4.246535
    23  H    1.096236   2.201946   2.811989   3.502077   3.629955
    24  H    1.097394   2.211434   2.837906   4.004375   3.064791
    25  H    2.179850   1.095344   2.121931   2.798544   3.417837
    26  H    2.183951   1.098417   2.144132   3.390056   2.809655
    27  H    4.003296   3.063311   2.215005   1.078923   3.261737
    28  H    3.331800   2.841931   2.152519   3.187890   1.014549
    29  H    5.273812   4.668075   3.293822   3.258560   2.161500
    30  H    6.049942   6.705537   6.295460   5.826179   6.748150
    31  H    7.414419   8.091318   7.812241   7.273513   8.403936
    32  H    7.759570   8.304374   7.721467   7.061430   8.070218
    33  H    6.496612   6.742288   6.391645   5.601365   7.226122
    34  H    8.099320   8.318853   7.787869   6.864554   8.466240
    35  H    4.930863   4.728702   3.923172   2.905772   4.620766
    36  H    8.887101   8.885776   7.934802   6.840304   8.248178
    37  H    8.763181   8.429762   7.176122   5.985595   7.210216
    38  H    9.002004   9.127004   7.896526   7.501759   7.064183
    39  H    8.228948   8.321010   7.132457   6.999074   6.078024
    40  H    9.929898  10.068413   8.871893   8.660689   7.839624
    41  H   10.004437   9.763104   8.412528   8.107403   7.292626
    42  H   10.638033  10.446455   9.057780   8.536007   8.119361
    43  H    7.048047   6.884233   5.530019   4.953932   4.843080
    44  H   10.437080   9.825387   8.340575   7.681617   7.460478
    45  H    9.335253   8.470293   6.982503   6.077997   6.429465
    46  O    7.436715   6.396000   5.112241   3.847818   5.310894
    47  H    7.434767   6.242674   5.015678   3.872377   5.217449
    48  H    8.139354   7.124067   5.911774   4.593795   6.216274
    49  Mg   6.417022   5.694733   4.276265   3.102825   4.216900
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350820   0.000000
     8  C    7.356675   6.659016   0.000000
     9  C    7.097874   6.162930   1.553347   0.000000
    10  C    6.041409   5.037955   2.548023   1.503772   0.000000
    11  C    4.748044   3.678635   3.515742   2.635373   1.384404
    12  N    6.485176   5.501264   3.386849   2.563603   1.402939
    13  C    5.656833   4.673880   4.483066   3.699626   2.260417
    14  N    4.459363   3.387594   4.582422   3.771529   2.291467
    15  C    5.978876   6.442743   8.270343   8.653536   7.607557
    16  C    5.986404   6.366666   9.010021   9.148870   7.929069
    17  C    4.942480   5.136999   8.378108   8.295622   6.964971
    18  C    3.904454   3.924329   7.186340   7.042172   5.706932
    19  N    5.286228   5.350967   9.213691   8.918952   7.492413
    20  C    4.615195   4.421101   8.693952   8.207268   6.734007
    21  N    3.666473   3.358724   7.430364   6.991025   5.547489
    22  H    5.444805   5.622756   7.620950   7.697790   7.659285
    23  H    4.525822   4.496992   5.934147   6.023154   5.943584
    24  H    4.238627   4.725374   7.286119   7.504774   7.248453
    25  H    4.371153   4.135524   7.533546   7.122445   6.770967
    26  H    4.069082   4.371644   8.631751   8.401258   7.928831
    27  H    3.235804   2.189041   6.209336   5.450448   4.649152
    28  H    2.119078   3.194399   8.280407   8.243350   7.465140
    29  H    1.078625   2.168561   7.883842   7.709886   6.576715
    30  H    6.597977   6.036443   1.096250   2.200638   2.822714
    31  H    8.267388   7.584347   1.095178   2.182869   3.483290
    32  H    7.680537   7.036885   1.097019   2.208563   2.839902
    33  H    7.047700   6.080641   2.176770   1.095719   2.123467
    34  H    8.065231   7.067557   2.183245   1.098218   2.142871
    35  H    4.267604   3.213130   3.826969   3.053451   2.213256
    36  H    7.451535   6.498788   3.535072   2.852559   2.152665
    37  H    6.116005   5.209842   5.385832   4.673261   3.293620
    38  H    6.099756   6.374272   7.379795   7.802250   6.811999
    39  H    5.238870   5.867446   8.105458   8.521191   7.515048
    40  H    6.952731   7.489573   9.012713   9.510144   8.537128
    41  H    6.214498   6.763641   9.953853  10.092443   8.860818
    42  H    6.943365   7.198621   9.377087   9.497883   8.277346
    43  H    3.717190   3.764351   6.331383   6.348380   5.126208
    44  H    6.156577   6.274740  10.176659   9.879090   8.446230
    45  H    5.103487   4.788100   9.346612   8.709163   7.212869
    46  O    4.326572   3.217677   7.698848   6.673325   5.312011
    47  H    4.342996   3.355073   8.464001   7.443868   6.137298
    48  H    5.258993   4.090597   7.790743   6.634605   5.299534
    49  Mg   3.063711   2.052829   6.380741   5.676530   4.265632
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204870   0.000000
    13  C    2.208299   1.363840   0.000000
    14  N    1.412317   2.221172   1.351289   0.000000
    15  C    7.149713   7.143102   6.393605   6.374660   0.000000
    16  C    7.360765   7.327806   6.355216   6.346186   1.543370
    17  C    6.261531   6.391896   5.273940   5.139876   2.541022
    18  C    4.921985   5.280937   4.176531   3.862542   3.059897
    19  N    6.707509   6.851031   5.590876   5.439831   3.874861
    20  C    5.837923   6.175130   4.843220   4.533429   4.776024
    21  N    4.604218   5.134555   3.858553   3.379349   4.441690
    22  H    6.801635   8.861506   8.832656   7.649116  10.156642
    23  H    5.134428   7.133305   7.158677   6.038340   8.854928
    24  H    6.316589   8.286393   8.112925   6.953401   8.544556
    25  H    5.680554   7.881086   7.645125   6.348326   9.927910
    26  H    6.754892   8.926388   8.533181   7.211439   9.656379
    27  H    3.367487   5.510673   5.063469   3.742860   8.363707
    28  H    6.244262   8.142385   7.509672   6.289895   7.104596
    29  H    5.347717   6.835475   5.900647   4.845550   5.196701
    30  H    3.383622   3.795097   4.643432   4.481208   7.762691
    31  H    4.471295   4.341310   5.510130   5.614085   9.244110
    32  H    3.906334   3.224755   4.336874   4.701777   7.773362
    33  H    2.823341   3.395560   4.358908   4.143445   9.320974
    34  H    3.425123   2.751860   4.036565   4.379688   9.345249
    35  H    1.077690   3.259713   3.234569   2.187544   7.532377
    36  H    3.187225   1.014686   2.119297   3.194753   7.538710
    37  H    3.259564   2.160192   1.078755   2.171375   6.151296
    38  H    6.511315   6.290513   5.663303   5.794779   1.096978
    39  H    6.933139   7.247910   6.514676   6.280046   1.097036
    40  H    8.154622   8.050386   7.370939   7.419027   1.094400
    41  H    8.194370   8.322400   7.303604   7.180640   2.172466
    42  H    7.841731   7.511267   6.562335   6.762304   2.172351
    43  H    4.407390   4.846480   3.941864   3.585742   2.923790
    44  H    7.688912   7.738837   6.474062   6.393700   4.336106
    45  H    6.283781   6.646767   5.284538   4.957669   5.828714
    46  O    4.192988   5.251837   4.149257   3.295640   7.753504
    47  H    4.949714   6.180321   5.104964   4.171909   8.286725
    48  H    4.354636   5.129065   4.092739   3.469030   8.348815
    49  Mg   3.069429   4.239573   3.102878   2.053708   5.990711
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505165   0.000000
    18  C    2.641367   1.385036   0.000000
    19  N    2.562026   1.404403   2.206533   0.000000
    20  C    3.700501   2.261647   2.209845   1.363974   0.000000
    21  N    3.775693   2.292108   1.414099   2.220551   1.349994
    22  H   10.752146   9.978710   8.798996  10.595175   9.916205
    23  H    9.476666   8.679054   7.428645   9.359571   8.682187
    24  H    9.186724   8.529440   7.438219   9.240197   8.715428
    25  H   10.189024   9.132993   7.901803   9.456876   8.537575
    26  H    9.921706   8.989448   7.907632   9.334697   8.564055
    27  H    8.394754   7.144299   5.844527   7.319681   6.245438
    28  H    7.364171   6.599127   5.704706   7.073068   6.580158
    29  H    5.114879   4.154172   3.320215   4.522711   4.057069
    30  H    8.577526   7.973343   6.755468   8.875807   8.386870
    31  H   10.045835   9.453658   8.267009  10.306172   9.784788
    32  H    8.545527   8.031952   6.947956   8.921002   8.526723
    33  H    9.800658   8.874369   7.559496   9.448146   8.641133
    34  H    9.786592   8.937742   7.740328   9.499145   8.781860
    35  H    7.789722   6.678457   5.298461   7.128044   6.216970
    36  H    7.751263   6.928286   5.933613   7.402998   6.824825
    37  H    5.926544   4.862401   3.978777   5.049510   4.388317
    38  H    2.197177   2.829293   3.018931   4.185568   4.912582
    39  H    2.197316   2.827320   3.044038   4.160550   4.895193
    40  H    2.173503   3.476859   4.140636   4.711213   5.738018
    41  H    1.099653   2.137119   3.341955   2.835594   4.063829
    42  H    1.099706   2.137289   3.316230   2.869711   4.081746
    43  H    3.066384   2.216647   1.078339   3.262827   3.235674
    44  H    2.848822   2.154769   3.189280   1.014909   2.119128
    45  H    4.672953   3.294766   3.261299   2.159842   1.078819
    46  O    7.152965   5.656965   4.697074   5.190545   3.841679
    47  H    7.636239   6.142807   5.254510   5.582745   4.237256
    48  H    7.717377   6.227561   5.307491   5.703529   4.362615
    49  Mg   5.652567   4.244542   3.031131   4.248499   3.130048
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.765180   0.000000
    23  H    7.443236   1.773210   0.000000
    24  H    7.583334   1.768473   1.777398   0.000000
    25  H    7.485821   2.501709   2.541034   3.102877   0.000000
    26  H    7.617799   2.503396   3.099848   2.556283   1.756985
    27  H    5.177352   4.812509   3.749500   4.628076   2.824261
    28  H    5.704678   4.210095   3.904302   2.859531   3.850859
    29  H    3.266967   6.314778   5.418010   4.944569   5.410488
    30  H    7.075206   6.696088   5.001629   6.267001   6.788777
    31  H    8.516419   7.910113   6.324563   7.749252   8.009543
    32  H    7.320461   8.450162   6.730664   7.939526   8.370602
    33  H    7.401944   7.047592   5.470533   7.081957   6.433949
    34  H    7.640888   8.716179   7.072801   8.587519   8.066826
    35  H    4.952943   5.781052   4.160753   5.412770   4.624062
    36  H    5.873603   9.735532   7.992434   9.170735   8.838809
    37  H    3.640438   9.751570   8.098938   8.937154   8.511592
    38  H    4.398328  10.039402   8.612237   8.507596   9.811375
    39  H    4.403770   9.250669   8.039782   7.594365   9.137492
    40  H    5.505477  10.940691   9.682906   9.286898  10.865165
    41  H    4.331962  11.060346   9.915048   9.445293  10.520946
    42  H    4.323197  11.716364  10.375368  10.181687  11.100253
    43  H    2.188263   8.134809   6.692556   6.753623   7.464551
    44  H    3.194007  11.517726  10.326862  10.140987  10.361074
    45  H    2.170526  10.380930   9.213863   9.289308   8.790487
    46  O    3.381827   8.354237   7.210381   7.791690   6.319679
    47  H    3.923665   8.306607   7.341331   7.805400   6.144250
    48  H    3.997279   9.024091   7.837436   8.562080   6.942010
    49  Mg   2.050838   7.444553   6.093248   6.581953   5.881988
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.895898   0.000000
    28  H    2.794092   4.218217   0.000000
    29  H    4.935694   4.249033   2.557240   0.000000
    30  H    7.763322   5.687419   7.353298   7.133758   0.000000
    31  H    9.169614   6.947659   9.036517   8.840201   1.773840
    32  H    9.364367   6.875897   8.723426   8.075364   1.777010
    33  H    7.837234   5.008095   8.030812   7.783760   2.535051
    34  H    9.410666   6.309247   9.294880   8.653299   3.098520
    35  H    5.762664   2.497798   5.531858   5.033783   3.471010
    36  H    9.905621   6.508185   9.100371   7.751609   4.159046
    37  H    9.301115   5.859582   8.075834   6.198388   5.580938
    38  H    9.722449   8.125915   7.338088   5.467735   6.951929
    39  H    8.754071   7.806652   6.154818   4.450533   7.472716
    40  H   10.519808   9.408796   7.916897   6.140031   8.507348
    41  H   10.082744   8.883411   7.421947   5.237028   9.457733
    42  H   10.920224   9.157916   8.414046   6.111370   9.054154
    43  H    7.517528   5.555608   5.359771   3.276489   5.829534
    44  H   10.172189   8.248779   7.867607   5.338950   9.859528
    45  H    8.860010   6.437743   7.073024   4.641123   9.090334
    46  O    6.957760   3.672701   6.250889   4.674146   7.508762
    47  H    6.673116   3.742334   6.111054   4.713533   8.209926
    48  H    7.731712   4.239323   7.175864   5.618129   7.735407
    49  Mg   6.374334   3.294637   5.134205   3.319722   6.043532
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770461   0.000000
    33  H    2.499834   3.099016   0.000000
    34  H    2.499990   2.556941   1.755983   0.000000
    35  H    4.670542   4.428174   2.876868   3.967086   0.000000
    36  H    4.369580   3.149200   3.815121   2.694344   4.216604
    37  H    6.406836   5.087112   5.391120   4.887163   4.249356
    38  H    8.344858   6.809608   8.539155   8.440736   6.991562
    39  H    9.061034   7.730020   9.086078   9.311785   7.164922
    40  H    9.940465   8.450583  10.210076  10.179901   8.542255
    41  H   10.985741   9.535744  10.689740  10.771643   8.534588
    42  H   10.407653   8.813130  10.231511  10.034900   8.387771
    43  H    7.392308   6.099367   6.873857   7.113115   4.747592
    44  H   11.268823   9.844863  10.427697  10.423081   8.124652
    45  H   10.427223   9.232407   9.083523   9.228478   6.639288
    46  O    8.654441   7.957979   6.699372   7.190861   4.278456
    47  H    9.394341   8.785817   7.371397   7.997588   4.868642
    48  H    8.716014   8.032513   6.679630   7.012503   4.572276
    49  Mg   7.409493   6.541909   5.862527   6.371905   3.226697
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554201   0.000000
    38  H    6.608618   5.440597   0.000000
    39  H    7.754116   6.432747   1.783686   0.000000
    40  H    8.371386   7.098382   1.767050   1.767983   0.000000
    41  H    8.791603   6.890386   3.094072   2.537507   2.490039
    42  H    7.810593   5.984282   2.535472   3.094206   2.490962
    43  H    5.512288   3.965218   2.665852   2.735107   4.005425
    44  H    8.236230   5.843841   4.760964   4.723479   5.005804
    45  H    7.296383   4.793420   5.975018   5.949810   6.763587
    46  O    6.109056   4.288255   7.578663   7.587346   8.837437
    47  H    7.057233   5.258865   8.214643   8.045906   9.361754
    48  H    5.899000   4.162189   8.093225   8.274341   9.425276
    49  Mg   5.166530   3.389538   5.756249   5.759838   7.085102
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760357   0.000000
    43  H    3.838537   3.787011   0.000000
    44  H    2.865082   2.924809   4.220568   0.000000
    45  H    4.937233   4.964629   4.250336   2.552894   0.000000
    46  O    7.642234   7.630184   5.068823   5.925232   3.543558
    47  H    8.009299   8.173151   5.669763   6.249457   3.810077
    48  H    8.268749   8.086367   5.684365   6.387373   3.968924
    49  Mg   6.246078   6.239180   3.159531   5.183199   3.443626
                   46         47         48         49
    46  O    0.000000
    47  H    0.978154   0.000000
    48  H    0.977793   1.604982   0.000000
    49  Mg   2.019206   2.688843   2.708417   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.342545   -3.006498   -1.793129
      2          6           0        3.862507   -3.444380   -0.381586
      3          6           0        2.503816   -2.899509   -0.043172
      4          6           0        2.098844   -1.852444    0.767978
      5          7           0        1.318614   -3.374092   -0.625345
      6          6           0        0.263933   -2.633927   -0.180186
      7          7           0        0.699945   -1.682854    0.674254
      8          6           0        3.113390    3.874392   -2.088862
      9          6           0        3.174661    3.829810   -0.537364
     10          6           0        1.980309    3.152859    0.076303
     11          6           0        1.750598    1.834017    0.429096
     12          7           0        0.772589    3.808832    0.357994
     13          6           0       -0.128170    2.913523    0.855099
     14          7           0        0.432762    1.685609    0.914812
     15          6           0       -4.128668    0.045575   -3.225228
     16          6           0       -4.920524   -0.201071   -1.923645
     17          6           0       -4.040041   -0.261343   -0.704367
     18          6           0       -2.676137   -0.089416   -0.535451
     19          7           0       -4.524589   -0.529886    0.586155
     20          6           0       -3.489305   -0.518149    1.474116
     21          7           0       -2.334758   -0.251697    0.827194
     22          1           0        5.340406   -3.413207   -1.987959
     23          1           0        4.399799   -1.914560   -1.871396
     24          1           0        3.675880   -3.373090   -2.583978
     25          1           0        4.575533   -3.093988    0.372467
     26          1           0        3.855892   -4.540887   -0.317168
     27          1           0        2.713899   -1.240319    1.409137
     28          1           0        1.258429   -4.154055   -1.271368
     29          1           0       -0.759949   -2.800228   -0.475894
     30          1           0        3.069027    2.864044   -2.511938
     31          1           0        4.008536    4.368339   -2.481472
     32          1           0        2.239682    4.434216   -2.444786
     33          1           0        4.077499    3.292682   -0.225951
     34          1           0        3.270366    4.849912   -0.141998
     35          1           0        2.432520    1.003433    0.348288
     36          1           0        0.600866    4.799248    0.219514
     37          1           0       -1.134634    3.170393    1.146238
     38          1           0       -3.594190    1.003087   -3.195819
     39          1           0       -3.405133   -0.757016   -3.414521
     40          1           0       -4.815614    0.078470   -4.076542
     41          1           0       -5.484061   -1.141283   -2.011190
     42          1           0       -5.666953    0.595960   -1.793492
     43          1           0       -1.940853    0.146114   -1.288244
     44          1           0       -5.496418   -0.705066    0.820462
     45          1           0       -3.602021   -0.698619    2.531743
     46          8           0       -0.199727   -0.324321    3.448858
     47          1           0       -0.079134   -1.184177    3.899292
     48          1           0       -0.124533    0.408580    4.091727
     49         12           0       -0.384625   -0.121286    1.448412
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2039394      0.1558073      0.1182759
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.2753150037 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47610.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000135   -0.000011   -0.000248 Ang=  -0.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400893025     A.U. after    7 cycles
            NFock=  7  Conv=0.82D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47610.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002048    0.000004509   -0.000006371
      3        6           0.000006401   -0.000004226    0.000003301
      4        6          -0.000013374   -0.000006722   -0.000012772
      5        7          -0.000004049    0.000010430    0.000008340
      6        6          -0.000006276   -0.000026884   -0.000016315
      7        7           0.000024651    0.000026275    0.000024960
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002247   -0.000004330   -0.000004034
     10        6           0.000005926    0.000000529    0.000015770
     11        6          -0.000008441    0.000013384   -0.000021843
     12        7          -0.000001350   -0.000002428   -0.000007606
     13        6           0.000012196    0.000011678   -0.000000955
     14        7          -0.000024452   -0.000031880    0.000010617
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000169   -0.000000294    0.000002026
     17        6           0.000000016    0.000010171   -0.000002476
     18        6          -0.000001987    0.000002082    0.000002485
     19        7          -0.000003299   -0.000015278    0.000001952
     20        6           0.000009668    0.000003810    0.000006327
     21        7          -0.000008703    0.000008800   -0.000013018
     22        1          -0.000000952    0.000000161   -0.000001056
     23        1          -0.000000411    0.000006116    0.000000855
     24        1           0.000004535   -0.000001250    0.000002583
     25        1          -0.000004564    0.000000940   -0.000003419
     26        1           0.000000238   -0.000005548    0.000000752
     27        1          -0.000003094    0.000004062    0.000001044
     28        1           0.000003759   -0.000002267    0.000001201
     29        1           0.000004665   -0.000000142    0.000002016
     30        1           0.000000499   -0.000003981    0.000001530
     31        1          -0.000001376    0.000000240    0.000000593
     32        1           0.000003115    0.000002130   -0.000000707
     33        1          -0.000003577   -0.000001981   -0.000000192
     34        1          -0.000001162    0.000002746   -0.000001428
     35        1          -0.000005429   -0.000001535    0.000004556
     36        1           0.000002204    0.000004156   -0.000002076
     37        1           0.000005753    0.000000091   -0.000005527
     38        1           0.000000288    0.000000283    0.000000849
     39        1          -0.000000081    0.000000521   -0.000000123
     40        1           0.000000144    0.000000740    0.000000359
     41        1           0.000000786    0.000000634   -0.000001875
     42        1          -0.000000287    0.000001400    0.000000595
     43        1          -0.000000491   -0.000000930    0.000000962
     44        1           0.000000406   -0.000001562    0.000000097
     45        1           0.000002522    0.000001594   -0.000000564
     46        8          -0.000005962    0.000032924    0.000083297
     47        1          -0.000000282   -0.000003632   -0.000011589
     48        1           0.000006950    0.000001141   -0.000020645
     49       12           0.000007505   -0.000033862   -0.000048820
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000083297 RMS     0.000011765

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000052767 RMS     0.000006080
 Search for a local minimum.
 Step number  33 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31   32   33
 DE= -1.89D-07 DEPred=-1.33D-07 R= 1.42D+00
 Trust test= 1.42D+00 RLast= 6.77D-03 DXMaxT set to 2.07D+00
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00042   0.00072   0.00213   0.00228   0.00231
     Eigenvalues ---    0.00232   0.00249   0.00569   0.00657   0.00926
     Eigenvalues ---    0.01317   0.01439   0.01478   0.01508   0.01725
     Eigenvalues ---    0.01805   0.01864   0.01867   0.01904   0.01970
     Eigenvalues ---    0.02012   0.02075   0.02201   0.02280   0.02436
     Eigenvalues ---    0.02508   0.03004   0.03526   0.03593   0.03765
     Eigenvalues ---    0.04011   0.04050   0.04088   0.04314   0.05258
     Eigenvalues ---    0.05305   0.05308   0.05348   0.05359   0.05367
     Eigenvalues ---    0.05547   0.05555   0.05569   0.05652   0.06090
     Eigenvalues ---    0.07451   0.09192   0.09400   0.09442   0.09473
     Eigenvalues ---    0.10018   0.12099   0.12399   0.12801   0.12863
     Eigenvalues ---    0.12918   0.13001   0.14404   0.15794   0.15985
     Eigenvalues ---    0.15988   0.15996   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16003
     Eigenvalues ---    0.16006   0.16008   0.16017   0.16037   0.16041
     Eigenvalues ---    0.16071   0.16360   0.16984   0.19291   0.21086
     Eigenvalues ---    0.22119   0.22457   0.22761   0.22829   0.23164
     Eigenvalues ---    0.23529   0.23695   0.24034   0.24505   0.25127
     Eigenvalues ---    0.26309   0.27418   0.27829   0.28018   0.31817
     Eigenvalues ---    0.31938   0.32211   0.33711   0.33718   0.33773
     Eigenvalues ---    0.33805   0.33881   0.33971   0.34020   0.34022
     Eigenvalues ---    0.34089   0.34113   0.34131   0.34223   0.34239
     Eigenvalues ---    0.34316   0.34735   0.35753   0.36140   0.36195
     Eigenvalues ---    0.36333   0.36356   0.37224   0.39338   0.39384
     Eigenvalues ---    0.40354   0.42775   0.43028   0.43131   0.45400
     Eigenvalues ---    0.45422   0.45517   0.45570   0.45579   0.46551
     Eigenvalues ---    0.49432   0.49520   0.49912   0.51493   0.53344
     Eigenvalues ---    0.54359   0.54880   0.572401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-2.80766162D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.48199   -0.15910   -0.55228    0.23476   -0.00537
 Iteration  1 RMS(Cart)=  0.00134307 RMS(Int)=  0.00000049
 Iteration  2 RMS(Cart)=  0.00000094 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00000   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00000   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93646   0.00001  -0.00001   0.00002   0.00001   2.93647
    R2        2.06931   0.00000   0.00000   0.00000   0.00000   2.06931
    R3        2.07159   0.00001  -0.00001   0.00001   0.00000   2.07158
    R4        2.07377   0.00001  -0.00001   0.00001  -0.00001   2.07377
    R5        2.83928   0.00000   0.00000   0.00000   0.00000   2.83928
    R6        2.06990   0.00001  -0.00001   0.00001   0.00000   2.06990
    R7        2.07571   0.00001  -0.00002   0.00001  -0.00001   2.07570
    R8        2.61733   0.00000   0.00003  -0.00001   0.00001   2.61734
    R9        2.65159   0.00000  -0.00009   0.00002  -0.00008   2.65151
   R10        2.66878   0.00001  -0.00001   0.00003   0.00002   2.66879
   R11        2.03887   0.00000  -0.00001   0.00000  -0.00001   2.03886
   R12        2.57611   0.00000   0.00004   0.00000   0.00004   2.57615
   R13        1.91722   0.00000   0.00000   0.00000   0.00000   1.91722
   R14        2.55268   0.00001  -0.00005   0.00000  -0.00004   2.55264
   R15        2.03831   0.00000  -0.00001   0.00001   0.00000   2.03830
   R16        3.87928   0.00000   0.00002  -0.00003  -0.00001   3.87927
   R17        2.93540   0.00001  -0.00002   0.00002  -0.00001   2.93539
   R18        2.07161   0.00000  -0.00001   0.00001   0.00000   2.07161
   R19        2.06959   0.00000   0.00000   0.00000   0.00000   2.06958
   R20        2.07307   0.00000  -0.00001   0.00001   0.00000   2.07307
   R21        2.84172   0.00000   0.00000  -0.00001  -0.00001   2.84171
   R22        2.07061   0.00000  -0.00002   0.00001  -0.00001   2.07060
   R23        2.07533   0.00000  -0.00001   0.00001   0.00000   2.07533
   R24        2.61614   0.00000  -0.00001   0.00000  -0.00001   2.61614
   R25        2.65117   0.00001  -0.00005   0.00002  -0.00003   2.65114
   R26        2.66889   0.00000   0.00002   0.00000   0.00002   2.66891
   R27        2.03654   0.00001  -0.00003   0.00001  -0.00002   2.03652
   R28        2.57728   0.00000   0.00005  -0.00001   0.00003   2.57732
   R29        1.91748   0.00000  -0.00001   0.00001  -0.00001   1.91747
   R30        2.55357   0.00002  -0.00008   0.00003  -0.00005   2.55352
   R31        2.03855   0.00001  -0.00002   0.00001  -0.00001   2.03855
   R32        3.88095   0.00000   0.00022  -0.00004   0.00018   3.88113
   R33        2.91655   0.00000   0.00000   0.00000   0.00000   2.91655
   R34        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R35        2.07310   0.00000   0.00000   0.00000   0.00000   2.07310
   R36        2.06812   0.00000   0.00000   0.00000   0.00000   2.06811
   R37        2.84435   0.00000   0.00000   0.00000   0.00000   2.84435
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07814   0.00000   0.00000   0.00000   0.00000   2.07814
   R40        2.61734   0.00000   0.00001  -0.00001   0.00001   2.61734
   R41        2.65394   0.00000  -0.00003   0.00001  -0.00002   2.65392
   R42        2.67226   0.00000   0.00000   0.00001   0.00001   2.67227
   R43        2.03777   0.00000   0.00000   0.00000   0.00000   2.03776
   R44        2.57754   0.00000   0.00002   0.00000   0.00001   2.57755
   R45        1.91790   0.00000   0.00000   0.00000   0.00000   1.91790
   R46        2.55112   0.00000  -0.00001   0.00000  -0.00001   2.55111
   R47        2.03867   0.00000   0.00000   0.00000   0.00000   2.03867
   R48        3.87552   0.00000   0.00003  -0.00003   0.00000   3.87552
   R49        1.84844   0.00001  -0.00001   0.00001   0.00000   1.84845
   R50        1.84776   0.00001  -0.00002   0.00001  -0.00001   1.84775
   R51        3.81575  -0.00005  -0.00007  -0.00021  -0.00028   3.81547
    A1        1.91609   0.00000   0.00000   0.00000   0.00000   1.91608
    A2        1.94086   0.00000   0.00001  -0.00001   0.00000   1.94086
    A3        1.95285   0.00000  -0.00001   0.00000  -0.00001   1.95284
    A4        1.88563   0.00000   0.00001   0.00000   0.00001   1.88564
    A5        1.87685   0.00000  -0.00001   0.00001   0.00000   1.87685
    A6        1.88917   0.00000   0.00000   0.00000   0.00000   1.88918
    A7        1.96250   0.00000  -0.00005   0.00000  -0.00004   1.96246
    A8        1.91145   0.00000   0.00001  -0.00001   0.00000   1.91145
    A9        1.91393   0.00000  -0.00001   0.00000  -0.00001   1.91392
   A10        1.89399   0.00000  -0.00005   0.00002  -0.00003   1.89396
   A11        1.92129   0.00000   0.00008  -0.00001   0.00007   1.92136
   A12        1.85759   0.00000   0.00002   0.00000   0.00001   1.85761
   A13        2.30565  -0.00001  -0.00016   0.00000  -0.00016   2.30549
   A14        2.15044   0.00001   0.00013   0.00001   0.00014   2.15057
   A15        1.82524   0.00000   0.00002   0.00000   0.00001   1.82526
   A16        1.91935   0.00000  -0.00002   0.00000  -0.00002   1.91934
   A17        2.22718   0.00000  -0.00004   0.00000  -0.00004   2.22714
   A18        2.13647   0.00000   0.00005   0.00000   0.00005   2.13652
   A19        1.91173   0.00000  -0.00001   0.00001   0.00000   1.91173
   A20        2.18257   0.00000   0.00004   0.00000   0.00004   2.18261
   A21        2.18885   0.00000  -0.00003  -0.00001  -0.00004   2.18881
   A22        1.91677   0.00000   0.00000   0.00000   0.00000   1.91677
   A23        2.16659   0.00000  -0.00004   0.00001  -0.00004   2.16655
   A24        2.19982   0.00000   0.00004  -0.00001   0.00004   2.19986
   A25        1.85163   0.00000   0.00000  -0.00001   0.00000   1.85162
   A26        2.20143  -0.00002  -0.00026  -0.00020  -0.00046   2.20096
   A27        2.21879   0.00002   0.00025   0.00022   0.00047   2.21926
   A28        1.93972   0.00000   0.00000   0.00001   0.00001   1.93973
   A29        1.91640   0.00000   0.00000  -0.00001   0.00000   1.91640
   A30        1.94994   0.00000   0.00001   0.00001   0.00002   1.94996
   A31        1.88641   0.00000   0.00001  -0.00001   0.00001   1.88642
   A32        1.88902   0.00000  -0.00001   0.00001  -0.00001   1.88901
   A33        1.88021   0.00000  -0.00002  -0.00001  -0.00003   1.88018
   A34        1.97055   0.00000   0.00003  -0.00001   0.00002   1.97057
   A35        1.90757   0.00000   0.00000   0.00001   0.00001   1.90758
   A36        1.91384   0.00000   0.00001   0.00000   0.00001   1.91385
   A37        1.89417   0.00000  -0.00005  -0.00001  -0.00006   1.89411
   A38        1.91819   0.00000   0.00001   0.00001   0.00002   1.91822
   A39        1.85586   0.00000   0.00001   0.00000   0.00001   1.85586
   A40        2.29779  -0.00001  -0.00003  -0.00001  -0.00004   2.29775
   A41        2.15937   0.00001   0.00002   0.00001   0.00003   2.15940
   A42        1.82495   0.00000   0.00000   0.00000   0.00001   1.82495
   A43        1.92045   0.00000   0.00000   0.00000   0.00000   1.92045
   A44        2.22699  -0.00001   0.00001  -0.00004  -0.00003   2.22696
   A45        2.13558   0.00000   0.00000   0.00003   0.00003   2.13561
   A46        1.91219   0.00000  -0.00001  -0.00001  -0.00002   1.91217
   A47        2.18300   0.00000   0.00002   0.00001   0.00003   2.18303
   A48        2.18797   0.00000   0.00000  -0.00001  -0.00001   2.18796
   A49        1.91609   0.00000   0.00002   0.00001   0.00002   1.91611
   A50        2.16308   0.00000  -0.00004   0.00002  -0.00002   2.16306
   A51        2.20401   0.00000   0.00002  -0.00002   0.00000   2.20401
   A52        1.85111   0.00000  -0.00001  -0.00001  -0.00001   1.85109
   A53        2.15698   0.00002   0.00007   0.00013   0.00020   2.15719
   A54        2.27281  -0.00002  -0.00007  -0.00012  -0.00020   2.27261
   A55        1.94643   0.00000   0.00000   0.00000   0.00000   1.94643
   A56        1.94657   0.00000  -0.00001   0.00000  -0.00001   1.94656
   A57        1.91641   0.00000   0.00000   0.00000   0.00000   1.91641
   A58        1.89850   0.00000   0.00000   0.00000   0.00000   1.89850
   A59        1.87596   0.00000   0.00001   0.00000   0.00000   1.87596
   A60        1.87733   0.00000   0.00000   0.00000   0.00000   1.87733
   A61        1.97080   0.00000  -0.00001  -0.00001  -0.00002   1.97079
   A62        1.90968   0.00000  -0.00002   0.00001  -0.00001   1.90966
   A63        1.90947   0.00000   0.00001   0.00000   0.00001   1.90948
   A64        1.90714   0.00000   0.00000   0.00000   0.00000   1.90713
   A65        1.90731   0.00000   0.00002   0.00000   0.00002   1.90733
   A66        1.85591   0.00000   0.00000   0.00000   0.00000   1.85591
   A67        2.30483   0.00001  -0.00003   0.00000  -0.00003   2.30480
   A68        2.15340  -0.00001   0.00003   0.00000   0.00003   2.15343
   A69        1.82495   0.00000   0.00001   0.00000   0.00000   1.82495
   A70        1.91878   0.00000  -0.00001   0.00000  -0.00001   1.91877
   A71        2.23120   0.00000   0.00000   0.00000   0.00000   2.23120
   A72        2.13313   0.00000   0.00000   0.00000   0.00001   2.13313
   A73        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   A74        2.18404   0.00000   0.00002   0.00000   0.00001   2.18406
   A75        2.18706   0.00000  -0.00001   0.00000  -0.00002   2.18705
   A76        1.91651   0.00000   0.00000   0.00000   0.00000   1.91650
   A77        2.16214   0.00000  -0.00002   0.00000  -0.00002   2.16212
   A78        2.20454   0.00000   0.00003   0.00000   0.00002   2.20456
   A79        1.85246   0.00000   0.00001   0.00000   0.00000   1.85246
   A80        2.11081  -0.00001  -0.00019  -0.00011  -0.00029   2.11052
   A81        2.31941   0.00001   0.00017   0.00012   0.00028   2.31969
   A82        1.92480  -0.00001   0.00007  -0.00006   0.00001   1.92481
   A83        2.16024   0.00000  -0.00032   0.00013  -0.00020   2.16004
   A84        2.19326   0.00001   0.00033  -0.00006   0.00027   2.19353
   A85        1.94015   0.00000   0.00005   0.00006   0.00011   1.94025
   A86        1.91748   0.00000   0.00033   0.00008   0.00041   1.91789
   A87        1.82218   0.00001  -0.00023   0.00007  -0.00016   1.82202
   A88        1.93447   0.00001  -0.00030  -0.00018  -0.00049   1.93398
   A89        1.88539  -0.00003  -0.00016  -0.00031  -0.00047   1.88492
   A90        1.96143   0.00001   0.00033   0.00030   0.00063   1.96206
    D1        3.12607   0.00000  -0.00006  -0.00001  -0.00007   3.12599
    D2        1.01893   0.00000   0.00003  -0.00003  -0.00001   1.01892
    D3       -1.01343   0.00000   0.00001  -0.00002  -0.00002  -1.01345
    D4        1.04029   0.00000  -0.00007  -0.00001  -0.00008   1.04020
    D5       -1.06685   0.00000   0.00001  -0.00003  -0.00002  -1.06687
    D6       -3.09921   0.00000  -0.00001  -0.00001  -0.00003  -3.09924
    D7       -1.07469   0.00000  -0.00008   0.00000  -0.00008  -1.07477
    D8        3.10136   0.00000   0.00001  -0.00002  -0.00001   3.10135
    D9        1.06900   0.00000  -0.00001  -0.00001  -0.00002   1.06898
   D10       -1.79630   0.00000   0.00022   0.00033   0.00055  -1.79575
   D11        1.26914   0.00000  -0.00005   0.00038   0.00033   1.26947
   D12        0.32085   0.00000   0.00017   0.00033   0.00050   0.32135
   D13       -2.89690   0.00000  -0.00010   0.00039   0.00028  -2.89662
   D14        2.34734   0.00000   0.00020   0.00033   0.00053   2.34788
   D15       -0.87041   0.00000  -0.00007   0.00039   0.00032  -0.87009
   D16        3.06651   0.00000  -0.00020  -0.00004  -0.00024   3.06626
   D17       -0.09565   0.00000  -0.00034   0.00008  -0.00026  -0.09591
   D18       -0.00927   0.00000   0.00003  -0.00009  -0.00006  -0.00933
   D19        3.11177   0.00000  -0.00011   0.00003  -0.00008   3.11168
   D20       -3.07860   0.00000   0.00020  -0.00005   0.00015  -3.07845
   D21        0.07205   0.00000   0.00025   0.00001   0.00026   0.07230
   D22        0.00463   0.00000  -0.00002   0.00000  -0.00002   0.00461
   D23       -3.12791   0.00000   0.00003   0.00005   0.00008  -3.12782
   D24        0.01057   0.00001  -0.00003   0.00016   0.00012   0.01069
   D25       -2.97853   0.00000  -0.00001   0.00004   0.00003  -2.97850
   D26       -3.11173   0.00000   0.00010   0.00004   0.00014  -3.11159
   D27        0.18235   0.00000   0.00013  -0.00007   0.00006   0.18241
   D28        0.00187   0.00001  -0.00001   0.00010   0.00010   0.00197
   D29       -3.13705   0.00000  -0.00016   0.00004  -0.00013  -3.13717
   D30        3.13437   0.00000  -0.00005   0.00005  -0.00001   3.13437
   D31       -0.00455   0.00000  -0.00021  -0.00002  -0.00023  -0.00478
   D32       -0.00747  -0.00001   0.00002  -0.00016  -0.00013  -0.00761
   D33        2.97963  -0.00001  -0.00006  -0.00009  -0.00015   2.97948
   D34        3.13138   0.00000   0.00019  -0.00009   0.00010   3.13148
   D35       -0.16470   0.00000   0.00010  -0.00002   0.00008  -0.16462
   D36        0.87254  -0.00001  -0.00042   0.00017  -0.00025   0.87228
   D37        3.02021   0.00000  -0.00054   0.00003  -0.00051   3.01970
   D38       -1.15608   0.00001  -0.00012   0.00047   0.00035  -1.15573
   D39       -2.08496  -0.00001  -0.00035   0.00006  -0.00029  -2.08526
   D40        0.06271  -0.00001  -0.00048  -0.00007  -0.00055   0.06216
   D41        2.16961   0.00001  -0.00006   0.00037   0.00031   2.16991
   D42       -1.04679   0.00000   0.00016  -0.00006   0.00010  -1.04669
   D43        1.06317   0.00000   0.00011  -0.00007   0.00004   1.06321
   D44        3.09116   0.00000   0.00012  -0.00006   0.00006   3.09122
   D45       -3.13303   0.00000   0.00014  -0.00005   0.00009  -3.13294
   D46       -1.02307   0.00000   0.00009  -0.00006   0.00003  -1.02304
   D47        1.00493   0.00000   0.00010  -0.00006   0.00005   1.00497
   D48        1.06517   0.00000   0.00015  -0.00004   0.00012   1.06529
   D49       -3.10805   0.00000   0.00010  -0.00004   0.00006  -3.10799
   D50       -1.08006   0.00000   0.00011  -0.00004   0.00007  -1.07999
   D51        1.59500   0.00000   0.00123   0.00064   0.00187   1.59687
   D52       -1.48861   0.00000   0.00136   0.00054   0.00191  -1.48671
   D53       -0.52256   0.00000   0.00126   0.00063   0.00189  -0.52067
   D54        2.67701   0.00000   0.00139   0.00054   0.00193   2.67894
   D55       -2.54537   0.00000   0.00127   0.00064   0.00190  -2.54347
   D56        0.65420   0.00000   0.00140   0.00054   0.00194   0.65614
   D57       -3.09123   0.00000   0.00007   0.00003   0.00010  -3.09113
   D58        0.03120   0.00000   0.00024  -0.00010   0.00014   0.03133
   D59        0.00054   0.00001  -0.00004   0.00011   0.00007   0.00061
   D60        3.12297   0.00000   0.00012  -0.00002   0.00010   3.12308
   D61        3.09687   0.00000  -0.00009  -0.00007  -0.00016   3.09671
   D62       -0.05303   0.00000  -0.00010   0.00002  -0.00008  -0.05311
   D63        0.00002   0.00000   0.00002  -0.00014  -0.00012  -0.00010
   D64        3.13331   0.00000   0.00000  -0.00005  -0.00005   3.13326
   D65       -0.00092  -0.00001   0.00005  -0.00004   0.00002  -0.00090
   D66        3.07470   0.00000  -0.00007  -0.00008  -0.00015   3.07455
   D67       -3.12453   0.00000  -0.00010   0.00008  -0.00002  -3.12455
   D68       -0.04892   0.00000  -0.00022   0.00004  -0.00018  -0.04910
   D69       -0.00061   0.00000   0.00002   0.00013   0.00014  -0.00047
   D70       -3.13778   0.00000  -0.00006   0.00006  -0.00001  -3.13778
   D71       -3.13386   0.00000   0.00003   0.00004   0.00007  -3.13380
   D72        0.01216   0.00000  -0.00005  -0.00003  -0.00008   0.01207
   D73        0.00092   0.00000  -0.00004  -0.00006  -0.00010   0.00082
   D74       -3.06868   0.00000   0.00008  -0.00002   0.00006  -3.06862
   D75        3.13796   0.00000   0.00004   0.00002   0.00006   3.13801
   D76        0.06836   0.00000   0.00016   0.00005   0.00022   0.06857
   D77       -0.29880   0.00000  -0.00095  -0.00063  -0.00158  -0.30037
   D78       -2.43669   0.00000  -0.00119  -0.00064  -0.00183  -2.43852
   D79        1.69059  -0.00001  -0.00129  -0.00069  -0.00199   1.68860
   D80        2.75973   0.00000  -0.00109  -0.00068  -0.00177   2.75796
   D81        0.62183   0.00000  -0.00133  -0.00070  -0.00203   0.61981
   D82       -1.53408   0.00000  -0.00144  -0.00074  -0.00218  -1.53626
   D83       -1.06566   0.00000   0.00001   0.00000   0.00001  -1.06565
   D84        3.08936   0.00000   0.00004   0.00000   0.00003   3.08939
   D85        1.06258   0.00000   0.00004  -0.00001   0.00003   1.06261
   D86        1.06082   0.00000   0.00000   0.00000   0.00001   1.06083
   D87       -1.06734   0.00000   0.00003   0.00000   0.00003  -1.06731
   D88       -3.09412   0.00000   0.00003   0.00000   0.00003  -3.09409
   D89        3.14007   0.00000   0.00000   0.00000   0.00000   3.14007
   D90        1.01190   0.00000   0.00003   0.00000   0.00002   1.01193
   D91       -1.01487   0.00000   0.00003  -0.00001   0.00002  -1.01485
   D92        0.04756   0.00000  -0.00024  -0.00002  -0.00026   0.04729
   D93       -3.09476   0.00000  -0.00009  -0.00007  -0.00016  -3.09492
   D94        2.17715   0.00000  -0.00027  -0.00002  -0.00029   2.17686
   D95       -0.96516   0.00000  -0.00012  -0.00007  -0.00019  -0.96535
   D96       -2.08190   0.00000  -0.00026  -0.00002  -0.00028  -2.08218
   D97        1.05898   0.00000  -0.00011  -0.00007  -0.00018   1.05879
   D98       -3.14039   0.00000  -0.00002   0.00009   0.00007  -3.14032
   D99        0.01456   0.00000  -0.00001  -0.00002  -0.00003   0.01453
   D100       0.00183   0.00000  -0.00015   0.00013  -0.00002   0.00181
   D101      -3.12641   0.00000  -0.00014   0.00003  -0.00012  -3.12653
   D102       3.14058   0.00000  -0.00002   0.00002   0.00000   3.14058
   D103      -0.00158   0.00000  -0.00009  -0.00001  -0.00010  -0.00168
   D104      -0.00156   0.00000   0.00009  -0.00002   0.00007  -0.00149
   D105       3.13946   0.00000   0.00002  -0.00005  -0.00003   3.13944
   D106      -0.00144   0.00000   0.00016  -0.00020  -0.00004  -0.00148
   D107       3.11024   0.00000  -0.00012  -0.00016  -0.00027   3.10997
   D108       3.12768   0.00000   0.00015  -0.00010   0.00005   3.12773
   D109      -0.04382   0.00000  -0.00013  -0.00006  -0.00018  -0.04400
   D110       0.00073  -0.00001   0.00000  -0.00011  -0.00010   0.00062
   D111      -3.14026   0.00000   0.00000  -0.00004  -0.00003  -3.14029
   D112      -3.14030   0.00000   0.00007  -0.00008   0.00000  -3.14031
   D113       0.00190   0.00000   0.00007  -0.00001   0.00007   0.00197
   D114       0.00042   0.00000  -0.00010   0.00018   0.00009   0.00051
   D115      -3.10616   0.00000   0.00024   0.00014   0.00038  -3.10578
   D116       3.14139   0.00000  -0.00010   0.00011   0.00002   3.14140
   D117       0.03481   0.00000   0.00023   0.00007   0.00030   0.03511
   D118      -1.15849   0.00000  -0.00011   0.00008  -0.00002  -1.15851
   D119       0.99253   0.00001  -0.00002   0.00009   0.00007   0.99259
   D120       3.10408  -0.00001  -0.00022  -0.00023  -0.00045   3.10363
   D121       1.94389   0.00000  -0.00047   0.00014  -0.00034   1.94355
   D122      -2.18828   0.00000  -0.00039   0.00014  -0.00025  -2.18853
   D123      -0.07673  -0.00002  -0.00059  -0.00018  -0.00077  -0.07750
   D124      -0.52065  -0.00001   0.00064  -0.00008   0.00056  -0.52009
   D125      -2.58701   0.00000   0.00077  -0.00003   0.00074  -2.58627
   D126       1.55668   0.00000   0.00106   0.00022   0.00128   1.55796
   D127       2.50433   0.00000   0.00156   0.00000   0.00155   2.50588
   D128       0.43796   0.00001   0.00169   0.00005   0.00174   0.43970
   D129      -1.70153   0.00001   0.00197   0.00030   0.00227  -1.69926
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.007382     0.001800     NO 
 RMS     Displacement     0.001343     0.001200     NO 
 Predicted change in Energy=-9.026586D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.232544   -3.171956    1.620772
      3          6           0       -1.975891   -2.678310    0.961542
      4          6           0       -1.748119   -1.685466    0.023079
      5          7           0       -0.696925   -3.149324    1.294918
      6          6           0        0.241819   -2.458891    0.587473
      7          7           0       -0.361197   -1.544230   -0.202730
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.448145    4.081762    1.205616
     10          6           0       -1.425620    3.345417    0.384913
     11          6           0       -1.294387    2.004802    0.065393
     12          7           0       -0.301620    3.956825   -0.190417
     13          6           0        0.457602    3.015470   -0.820924
     14          7           0       -0.117087    1.799822   -0.687344
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.709341   -0.054626    1.008141
     17          6           0        4.581107   -0.159684    0.017397
     18          6           0        3.215425    0.034174    0.142560
     19          7           0        4.766265   -0.507817   -1.330505
     20          6           0        3.560841   -0.519731   -1.968669
     21          7           0        2.580260   -0.192786   -1.100315
     22          1           0       -4.319082   -3.019992    3.508082
     23          1           0       -3.410223   -1.552521    3.102132
     24          1           0       -2.563717   -2.987822    3.720575
     25          1           0       -4.090318   -2.845385    1.022985
     26          1           0       -3.252885   -4.270179    1.619368
     27          1           0       -2.482578   -1.093807   -0.500919
     28          1           0       -0.504447   -3.895279    1.955078
     29          1           0        1.303755   -2.633445    0.659935
     30          1           0       -1.920116    3.221690    3.161191
     31          1           0       -2.827431    4.743280    3.250955
     32          1           0       -1.109562    4.766556    2.823352
     33          1           0       -3.403005    3.549484    1.131366
     34          1           0       -2.617872    5.080991    0.782749
     35          1           0       -1.951662    1.196084    0.339916
     36          1           0       -0.092127    4.948779   -0.148933
     37          1           0        1.378554    3.232726   -1.338954
     38          1           0        4.709122    1.246181    2.469324
     39          1           0        4.554032   -0.494866    2.824628
     40          1           0        6.084652    0.342048    3.111925
     41          1           0        6.268149   -1.001586    1.023559
     42          1           0        6.417254    0.716827    0.671879
     43          1           0        2.666779    0.326273    1.023741
     44          1           0        5.660586   -0.717463   -1.762105
     45          1           0        3.435665   -0.758937   -3.013160
     46          8           0       -0.082730   -0.355527   -3.179437
     47          1           0       -0.309962   -1.234962   -3.542405
     48          1           0       -0.289088    0.343725   -3.831000
     49         12           0        0.542549   -0.051432   -1.283875
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553914   0.000000
     3  C    2.540583   1.502480   0.000000
     4  C    3.594846   2.639279   1.385039   0.000000
     5  N    3.262574   2.556570   1.403120   2.205779   0.000000
     6  C    4.401806   3.694234   2.259714   2.208298   1.363237
     7  N    4.594156   3.770847   2.291049   1.412264   2.220808
     8  C    6.996065   7.552823   7.103352   6.480510   7.611425
     9  C    7.047371   7.307808   6.780941   5.928689   7.440655
    10  C    6.855641   6.875208   6.076231   5.054178   6.598543
    11  C    5.922835   5.742341   4.816541   3.718298   5.332326
    12  N    7.987257   7.917717   6.939395   5.828670   7.270477
    13  C    7.875323   7.606793   6.443462   5.260832   6.619245
    14  N    6.679819   6.304922   5.121293   3.913080   5.362799
    15  C    9.117429   9.172452   7.924481   7.637265   6.938750
    16  C    9.679581   9.489487   8.120879   7.696992   7.120368
    17  C    8.887784   8.526296   7.087249   6.510541   6.199002
    18  C    7.704160   7.351237   5.914225   5.254351   5.173884
    19  N    9.509316   8.932447   7.444540   6.756940   6.611872
    20  C    8.843695   8.128251   6.625783   5.788873   5.974474
    21  N    7.684004   7.075906   5.584585   4.714336   5.021772
    22  H    1.095033   2.183025   3.477377   4.531673   4.246744
    23  H    1.096234   2.201947   2.811910   3.501548   3.630123
    24  H    1.097390   2.211427   2.837887   4.004100   3.065095
    25  H    2.179852   1.095342   2.121908   2.798414   3.417812
    26  H    2.183947   1.098412   2.144178   3.390163   2.809718
    27  H    4.002765   3.063123   2.214988   1.078918   3.261707
    28  H    3.332345   2.842089   2.152504   3.187886   1.014549
    29  H    5.273883   4.668105   3.293790   3.258555   2.161494
    30  H    6.050259   6.706271   6.296948   5.827307   6.750480
    31  H    7.414419   8.091513   7.813227   7.274124   8.405851
    32  H    7.759854   8.305012   7.722881   7.062427   8.072641
    33  H    6.495521   6.741390   6.391472   5.601041   7.226593
    34  H    8.098450   8.318127   7.787866   6.864292   8.467020
    35  H    4.931075   4.728745   3.924020   2.906054   4.622658
    36  H    8.885384   8.884842   7.934368   6.839964   8.248015
    37  H    8.761213   8.428651   7.175300   5.984967   7.209400
    38  H    9.001972   9.127433   7.897115   7.501641   7.065765
    39  H    8.228930   8.321469   7.132910   6.998808   6.079368
    40  H    9.929841  10.068858   8.872376   8.660490   7.840981
    41  H   10.004548   9.763725   8.413052   8.107355   7.293742
    42  H   10.638169  10.447087   9.058462   8.536115   8.120766
    43  H    7.047883   6.884480   5.530440   4.953760   4.844359
    44  H   10.437507   9.826299   8.341400   7.681980   7.461721
    45  H    9.335724   8.471186   6.983351   6.078554   6.430536
    46  O    7.435347   6.394967   5.111466   3.846864   5.310592
    47  H    7.432989   6.241139   5.014391   3.870907   5.216725
    48  H    8.138521   7.123606   5.911553   4.593507   6.216330
    49  Mg   6.416343   5.694381   4.276088   3.102476   4.217037
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350798   0.000000
     8  C    7.358935   6.660496   0.000000
     9  C    7.099166   6.163649   1.553342   0.000000
    10  C    6.042465   5.038548   2.548029   1.503767   0.000000
    11  C    4.749427   3.679451   3.516508   2.635342   1.384400
    12  N    6.485511   5.501391   3.385935   2.563608   1.402925
    13  C    5.656746   4.673699   4.482518   3.699623   2.260405
    14  N    4.459889   3.387790   4.582691   3.771523   2.291475
    15  C    5.980157   6.442819   8.270343   8.652832   7.606363
    16  C    5.987591   6.366833   9.010254   9.148403   7.928201
    17  C    4.943760   5.137294   8.378536   8.295307   6.964307
    18  C    3.905849   3.924641   7.186916   7.041952   5.706344
    19  N    5.287337   5.351345   9.214188   8.918736   7.491963
    20  C    4.616288   4.421597   8.694581   8.207176   6.733759
    21  N    3.667719   3.359200   7.431099   6.990990   5.547239
    22  H    5.444870   5.622531   7.620359   7.696536   7.657986
    23  H    4.525752   4.496526   5.933938   6.022251   5.942368
    24  H    4.238766   4.725186   7.286657   7.504491   7.247885
    25  H    4.371094   4.135424   7.533326   7.121478   6.770066
    26  H    4.069217   4.371808   8.632133   8.400816   7.928435
    27  H    3.235798   2.189076   6.209275   5.449767   4.648502
    28  H    2.119072   3.194384   8.282733   8.244564   7.466034
    29  H    1.078623   2.168559   7.886561   7.711584   6.578140
    30  H    6.600529   6.038227   1.096248   2.200639   2.822686
    31  H    8.269565   7.585712   1.095176   2.182860   3.483288
    32  H    7.683260   7.038696   1.097021   2.208578   2.839985
    33  H    7.048485   6.080981   2.176769   1.095714   2.123415
    34  H    8.066337   7.068048   2.183245   1.098218   2.142885
    35  H    4.269835   3.214555   3.828397   3.053370   2.213228
    36  H    7.451670   6.498804   3.533532   2.852603   2.152664
    37  H    6.115374   5.209323   5.385006   4.673256   3.293600
    38  H    6.101288   6.374512   7.379768   7.801535   6.810772
    39  H    5.239985   5.867328   8.105425   8.520400   7.513736
    40  H    6.953907   7.489589   9.012583   9.509369   8.535866
    41  H    6.215349   6.763614   9.954058  10.091945   8.859931
    42  H    6.944660   7.198938   9.377362   9.497524   8.276624
    43  H    3.718589   3.764525   6.332007   6.348167   5.125530
    44  H    6.157607   6.275115  10.177095   9.878839   8.445768
    45  H    5.104416   4.788671   9.347302   8.709171   7.212816
    46  O    4.326556   3.217350   7.698071   6.671837   5.310831
    47  H    4.342621   3.354356   8.462916   7.441981   6.135829
    48  H    5.259223   4.090711   7.790107   6.633396   5.298658
    49  Mg   3.064024   2.052822   6.381553   5.676716   4.265809
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204863   0.000000
    13  C    2.208274   1.363857   0.000000
    14  N    1.412327   2.221183   1.351263   0.000000
    15  C    7.149642   7.139976   6.390075   6.373264   0.000000
    16  C    7.360858   7.325294   6.352301   6.345148   1.543370
    17  C    6.261688   6.389824   5.271402   5.139002   2.541009
    18  C    4.922168   5.278984   4.173969   3.861592   3.059833
    19  N    6.707704   6.849547   5.589079   5.439299   3.874855
    20  C    5.838143   6.174167   4.842009   4.533130   4.776000
    21  N    4.604472   5.133461   3.857025   3.378862   4.441638
    22  H    6.800694   8.859733   8.830844   7.647808  10.156655
    23  H    5.133526   7.131422   7.156604   6.036811   8.854141
    24  H    6.316475   8.284991   8.111295   6.952502   8.544959
    25  H    5.679659   7.880142   7.644162   6.347420   9.928015
    26  H    6.754698   8.925743   8.532492   7.211038   9.657526
    27  H    3.366584   5.510161   5.062927   3.742111   8.363024
    28  H    6.245468   8.142471   7.509340   6.290200   7.106678
    29  H    5.349501   6.836080   5.900777   4.846422   5.198733
    30  H    3.384718   3.793841   4.642554   4.481501   7.762650
    31  H    4.471833   4.340654   5.509716   5.614278   9.244336
    32  H    3.907401   3.223544   4.336249   4.702288   7.773739
    33  H    2.822873   3.395825   4.359002   4.143222   9.320069
    34  H    3.424784   2.752421   4.036915   4.379631   9.344601
    35  H    1.077681   3.259690   3.234543   2.187562   7.533867
    36  H    3.187219   1.014683   2.119305   3.194752   7.534596
    37  H    3.259540   2.160194   1.078752   2.171348   6.146165
    38  H    6.511260   6.287237   5.659641   5.793390   1.096979
    39  H    6.932945   7.244682   6.511009   6.278447   1.097036
    40  H    8.154528   8.047145   7.367372   7.417622   1.094399
    41  H    8.194413   8.319943   7.300774   7.179576   2.172458
    42  H    7.841946   7.508955   6.559700   6.761507   2.172361
    43  H    4.407576   4.844221   3.938912   3.584559   2.923690
    44  H    7.689092   7.737382   6.472376   6.393226   4.336136
    45  H    6.284039   6.646322   5.284024   4.957692   5.828690
    46  O    4.191442   5.251526   4.149478   3.295031   7.753694
    47  H    4.947866   6.179850   5.105076   4.171150   8.287492
    48  H    4.353353   5.129180   4.093450   3.468771   8.348409
    49  Mg   3.069684   4.239622   3.102810   2.053803   5.990296
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505165   0.000000
    18  C    2.641350   1.385039   0.000000
    19  N    2.562038   1.404393   2.206531   0.000000
    20  C    3.700510   2.261645   2.209845   1.363980   0.000000
    21  N    3.775688   2.292109   1.414102   2.220551   1.349989
    22  H   10.752319   9.978958   8.799060  10.595587   9.916617
    23  H    9.476019   8.678534   7.428047   9.359201   8.681902
    24  H    9.187189   8.529971   7.438625   9.240805   8.716031
    25  H   10.189302   9.133335   7.901955   9.457389   8.538085
    26  H    9.923003   8.990768   7.908695   9.336160   8.565439
    27  H    8.394326   7.144010   5.844113   7.319653   6.245540
    28  H    7.366034   6.600919   5.706424   7.074627   6.581541
    29  H    5.116712   4.156126   3.322402   4.524281   4.058545
    30  H    8.577790   7.973897   6.756195   8.876499   8.387764
    31  H   10.046223   9.454173   8.267642  10.306698   9.785386
    32  H    8.546124   8.032742   6.948928   8.921821   8.527659
    33  H    9.799982   8.873832   7.559019   9.447723   8.640826
    34  H    9.786104   8.937322   7.739997   9.498741   8.781507
    35  H    7.791134   6.679760   5.299790   7.129104   6.217819
    36  H    7.747897   6.925545   5.931122   7.400981   6.823504
    37  H    5.922099   4.858445   3.974886   5.046615   4.386326
    38  H    2.197179   2.829274   3.018927   4.185508   4.912512
    39  H    2.197311   2.827300   3.043885   4.160569   4.895175
    40  H    2.173504   3.476850   4.140577   4.711220   5.738007
    41  H    1.099653   2.137118   3.341868   2.835680   4.063881
    42  H    1.099706   2.137301   3.316308   2.869679   4.081748
    43  H    3.066352   2.216649   1.078339   3.262824   3.235674
    44  H    2.848858   2.154767   3.189282   1.014909   2.119126
    45  H    4.672956   3.294757   3.261304   2.159835   1.078819
    46  O    7.153631   5.657692   4.697378   5.191772   3.842985
    47  H    7.637583   6.144182   5.255287   5.584741   4.239259
    48  H    7.717326   6.227550   5.307223   5.703876   4.363002
    49  Mg   5.652352   4.244406   3.030893   4.248557   3.130229
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.765348   0.000000
    23  H    7.442804   1.773215   0.000000
    24  H    7.583779   1.768472   1.777395   0.000000
    25  H    7.486073   2.501704   2.541039   3.102868   0.000000
    26  H    7.618884   2.503394   3.099841   2.556260   1.756987
    27  H    5.177204   4.811966   3.748723   4.627623   2.824028
    28  H    5.706075   4.210628   3.904842   2.860254   3.850915
    29  H    3.268755   6.314875   5.417963   4.944739   5.410430
    30  H    7.076190   6.695817   5.001699   6.267788   6.789042
    31  H    8.517125   7.909458   6.324468   7.749840   8.009155
    32  H    7.321545   8.449864   6.730638   7.940400   8.370656
    33  H    7.401652   7.045992   5.469408   7.081298   6.432612
    34  H    7.640630   8.714785   7.071834   8.587171   8.065559
    35  H    4.953942   5.780766   4.160778   5.413737   4.623193
    36  H    5.872178   9.733562   7.990375   9.169051   8.837868
    37  H    3.638019   9.749528   8.096556   8.935075   8.510626
    38  H    4.398295  10.039308   8.611442   8.508031   9.811368
    39  H    4.403658   9.250704   8.038968   7.594729   9.137595
    40  H    5.505431  10.940655   9.682053   9.287237  10.865239
    41  H    4.331919  11.060573   9.914378   9.445681  10.521285
    42  H    4.323261  11.716517  10.374747  10.182181  11.100527
    43  H    2.188269   8.134598   6.691751   6.753831   7.464434
    44  H    3.194004  11.518259  10.326554  10.141671  10.361704
    45  H    2.170535  10.381477   9.213728   9.289980   8.791141
    46  O    3.382418   8.352781   7.208545   7.790664   6.318268
    47  H    3.924707   8.304742   7.339097   7.804026   6.142259
    48  H    3.997205   9.023168   7.836170   8.561509   6.941249
    49  Mg   2.050839   7.443834   6.092187   6.581474   5.881432
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.895937   0.000000
    28  H    2.794130   4.218195   0.000000
    29  H    4.935826   4.249045   2.557189   0.000000
    30  H    7.764122   5.687788   7.355955   7.136682   0.000000
    31  H    9.169816   6.947451   9.038819   8.842859   1.773842
    32  H    9.365148   6.876032   8.726251   8.078645   1.777005
    33  H    7.836314   5.007165   8.031478   7.784886   2.535074
    34  H    9.409971   6.308268   9.295932   8.654870   3.098524
    35  H    5.762831   2.496494   5.534001   5.036413   3.473279
    36  H    9.904871   6.507765   9.100233   7.751960   4.157079
    37  H    9.300295   5.859141   8.074949   6.197832   5.579664
    38  H    9.723487   8.125173   7.340324   5.470093   6.951842
    39  H    8.755204   7.805887   6.156877   4.452383   7.472661
    40  H   10.520930   9.408069   7.918930   6.141888   8.507119
    41  H   10.084086   8.883004   7.423560   5.238358   9.457971
    42  H   10.921518   9.157558   8.415941   6.113292   9.054433
    43  H    7.518282   5.554916   5.361489   3.278738   5.830243
    44  H   10.173796   8.248839   7.869155   5.340341   9.860163
    45  H    8.861481   6.438098   7.074215   4.642247   9.091337
    46  O    6.957220   3.671347   6.250675   4.674616   7.508397
    47  H    6.672124   3.740431   6.110437   4.713757   8.209296
    48  H    7.731670   4.238790   7.175949   5.618647   7.735222
    49  Mg   6.374321   3.294080   5.134411   3.320335   6.044556
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770441   0.000000
    33  H    2.499819   3.099026   0.000000
    34  H    2.500001   2.556937   1.755984   0.000000
    35  H    4.671586   4.429995   2.875983   3.966413   0.000000
    36  H    4.368451   3.146881   3.815640   2.695348   4.216582
    37  H    6.406196   5.086074   5.391300   4.887650   4.249335
    38  H    8.345075   6.809953   8.538263   8.440091   6.993063
    39  H    9.061232   7.730386   9.085062   9.311050   7.166391
    40  H    9.940593   8.450815  10.209109  10.179222   8.543755
    41  H   10.986098   9.536317  10.689017  10.771123   8.535948
    42  H   10.408082   8.813745  10.230961  10.034526   8.389198
    43  H    7.393022   6.100448   6.873351   7.112872   4.749125
    44  H   11.269292   9.845598  10.427258  10.422630   8.125668
    45  H   10.427843   9.233366   9.083337   9.228163   6.639919
    46  O    8.653390   7.957612   6.697489   7.188990   4.276242
    47  H    9.392911   8.785241   7.368988   7.995290   4.865962
    48  H    8.715122   8.032124   6.678207   7.010820   4.570252
    49  Mg   7.410177   6.543073   5.862370   6.371888   3.227086
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554190   0.000000
    38  H    6.604278   5.435258   0.000000
    39  H    7.749976   6.427599   1.783687   0.000000
    40  H    8.367064   7.093215   1.767053   1.767982   0.000000
    41  H    8.788327   6.886146   3.094068   2.537481   2.490039
    42  H    7.807380   5.980109   2.535496   3.094208   2.490965
    43  H    5.509472   3.960975   2.665915   2.734810   4.005324
    44  H    8.234217   5.841135   4.760901   4.723572   5.005853
    45  H    7.295693   4.792500   5.974933   5.949811   6.763577
    46  O    6.108985   4.289322   7.578642   7.587343   8.837672
    47  H    7.057036   5.259898   8.215118   8.046446   9.362594
    48  H    5.899401   4.163851   8.092627   8.273840   9.424902
    49  Mg   5.166528   3.389341   5.755922   5.759204   7.084687
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760356   0.000000
    43  H    3.838369   3.787136   0.000000
    44  H    2.865272   2.924725   4.220570   0.000000
    45  H    4.937302   4.964601   4.250346   2.552867   0.000000
    46  O    7.643051   7.631013   5.068664   5.926678   3.545348
    47  H    8.010870   8.174663   5.669933   6.251778   3.812667
    48  H    8.268855   8.086418   5.683834   6.387885   3.969700
    49  Mg   6.245762   6.239179   3.159131   5.183301   3.443997
                   46         47         48         49
    46  O    0.000000
    47  H    0.978155   0.000000
    48  H    0.977789   1.604985   0.000000
    49  Mg   2.019059   2.688583   2.708434   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.343872   -3.003107   -1.794306
      2          6           0        3.864454   -3.442097   -0.382890
      3          6           0        2.505234   -2.898759   -0.044140
      4          6           0        2.099500   -1.852044    0.767093
      5          7           0        1.320368   -3.374441   -0.626005
      6          6           0        0.265088   -2.635251   -0.180586
      7          7           0        0.700424   -1.683701    0.673632
      8          6           0        3.112027    3.877440   -2.086819
      9          6           0        3.172956    3.831323   -0.535358
     10          6           0        1.978685    3.153395    0.077377
     11          6           0        1.750066    1.834469    0.430554
     12          7           0        0.769946    3.808156    0.357443
     13          6           0       -0.130401    2.912026    0.853861
     14          7           0        0.431836    1.684800    0.914841
     15          6           0       -4.128562    0.046325   -3.224805
     16          6           0       -4.920472   -0.201403   -1.923460
     17          6           0       -4.040088   -0.262040   -0.704128
     18          6           0       -2.676224   -0.089923   -0.535060
     19          7           0       -4.524643   -0.531345    0.586221
     20          6           0       -3.489417   -0.519763    1.474260
     21          7           0       -2.334885   -0.252812    0.827526
     22          1           0        5.342164   -3.408634   -1.989393
     23          1           0        4.399900   -1.911076   -1.872133
     24          1           0        3.677535   -3.370123   -2.585228
     25          1           0        4.577168   -3.091229    0.371234
     26          1           0        3.859045   -4.538632   -0.318931
     27          1           0        2.714171   -1.239411    1.408127
     28          1           0        1.260703   -4.154512   -1.271945
     29          1           0       -0.758682   -2.802472   -0.476154
     30          1           0        3.067966    2.867511   -2.510922
     31          1           0        4.007155    4.371972   -2.478728
     32          1           0        2.238298    4.437448   -2.442409
     33          1           0        4.075849    3.294110   -0.224269
     34          1           0        3.268303    4.851053   -0.138945
     35          1           0        2.433049    1.004653    0.350949
     36          1           0        0.597262    4.798315    0.218349
     37          1           0       -1.137469    3.167915    1.143762
     38          1           0       -3.594458    1.004027   -3.194766
     39          1           0       -3.404693   -0.755874   -3.414484
     40          1           0       -4.815420    0.079453   -4.076179
     41          1           0       -5.483604   -1.141799   -2.011629
     42          1           0       -5.667250    0.595237   -1.792923
     43          1           0       -1.940938    0.146047   -1.287714
     44          1           0       -5.496449   -0.706823    0.820405
     45          1           0       -3.602183   -0.700755    2.531793
     46          8           0       -0.198000   -0.325530    3.448438
     47          1           0       -0.076073   -1.185343    3.898597
     48          1           0       -0.123970    0.407283    4.091538
     49         12           0       -0.384584   -0.122688    1.448278
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2039580      0.1558105      0.1182716
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.2866091567 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47606.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000187   -0.000013   -0.000208 Ang=  -0.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400893117     A.U. after    7 cycles
            NFock=  7  Conv=0.80D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47606.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000007984    0.000000018   -0.000001252
      3        6          -0.000019381    0.000016057   -0.000010972
      4        6          -0.000006204   -0.000016448    0.000000704
      5        7           0.000019781    0.000001312    0.000003427
      6        6          -0.000001603   -0.000021758    0.000011353
      7        7           0.000007366    0.000024797   -0.000003810
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000483   -0.000004715   -0.000008580
     10        6          -0.000008714   -0.000005355    0.000017114
     11        6          -0.000001005    0.000014841   -0.000028709
     12        7           0.000019108   -0.000009044   -0.000004064
     13        6           0.000006437    0.000039731   -0.000016162
     14        7          -0.000029288   -0.000056381    0.000031319
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000780   -0.000001289    0.000001328
     17        6          -0.000005171    0.000005663    0.000007430
     18        6           0.000004322   -0.000001877    0.000002052
     19        7          -0.000004887   -0.000003237   -0.000007985
     20        6           0.000012769   -0.000009855    0.000007252
     21        7          -0.000013796    0.000010283   -0.000010182
     22        1          -0.000001343    0.000000407   -0.000001132
     23        1          -0.000000746    0.000007983    0.000000769
     24        1           0.000006067   -0.000001530    0.000003666
     25        1          -0.000007056    0.000000053   -0.000003730
     26        1           0.000002063   -0.000007554   -0.000000558
     27        1          -0.000002514    0.000008394    0.000000192
     28        1           0.000001115   -0.000001712    0.000003510
     29        1           0.000006432   -0.000001210   -0.000002505
     30        1          -0.000000167   -0.000004861    0.000002254
     31        1          -0.000002199    0.000000422    0.000000881
     32        1           0.000004304    0.000002714   -0.000000492
     33        1          -0.000005342   -0.000002026   -0.000000535
     34        1          -0.000001153    0.000004754   -0.000002206
     35        1          -0.000006377   -0.000005465    0.000008407
     36        1           0.000003353    0.000006117    0.000000106
     37        1           0.000008087   -0.000000998   -0.000006403
     38        1           0.000000630    0.000000007    0.000000814
     39        1           0.000000084    0.000000607    0.000000129
     40        1           0.000000513    0.000000794    0.000000770
     41        1           0.000001087    0.000000860   -0.000002462
     42        1          -0.000000523    0.000001794    0.000000565
     43        1          -0.000000842   -0.000000400    0.000000913
     44        1           0.000000657   -0.000001016    0.000000783
     45        1          -0.000000289    0.000000996   -0.000000481
     46        8           0.000008771    0.000008251    0.000064687
     47        1          -0.000005458   -0.000001939   -0.000016673
     48        1           0.000000791    0.000007279   -0.000013475
     49       12           0.000005974   -0.000000607   -0.000033184
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000064687 RMS     0.000011523

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000035744 RMS     0.000005744
 Search for a local minimum.
 Step number  34 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31   32   33   34
 DE= -9.11D-08 DEPred=-9.03D-08 R= 1.01D+00
 Trust test= 1.01D+00 RLast= 7.95D-03 DXMaxT set to 2.07D+00
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00041   0.00073   0.00203   0.00227   0.00231
     Eigenvalues ---    0.00232   0.00242   0.00561   0.00677   0.00895
     Eigenvalues ---    0.01249   0.01437   0.01474   0.01520   0.01720
     Eigenvalues ---    0.01794   0.01863   0.01866   0.01898   0.01979
     Eigenvalues ---    0.02004   0.02032   0.02209   0.02280   0.02364
     Eigenvalues ---    0.02530   0.02982   0.03572   0.03607   0.03869
     Eigenvalues ---    0.04041   0.04062   0.04127   0.04324   0.05245
     Eigenvalues ---    0.05303   0.05308   0.05345   0.05359   0.05367
     Eigenvalues ---    0.05528   0.05554   0.05568   0.05586   0.06087
     Eigenvalues ---    0.07442   0.08199   0.09398   0.09441   0.09473
     Eigenvalues ---    0.09710   0.12082   0.12363   0.12819   0.12876
     Eigenvalues ---    0.12906   0.13312   0.13590   0.15959   0.15985
     Eigenvalues ---    0.15992   0.15995   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16003
     Eigenvalues ---    0.16008   0.16011   0.16018   0.16024   0.16047
     Eigenvalues ---    0.16108   0.16492   0.16812   0.19010   0.21003
     Eigenvalues ---    0.22072   0.22435   0.22760   0.22821   0.23167
     Eigenvalues ---    0.23529   0.23668   0.24077   0.24468   0.25213
     Eigenvalues ---    0.26240   0.27419   0.27776   0.28009   0.31818
     Eigenvalues ---    0.31943   0.32216   0.33710   0.33718   0.33771
     Eigenvalues ---    0.33805   0.33879   0.33967   0.34020   0.34022
     Eigenvalues ---    0.34088   0.34111   0.34127   0.34222   0.34239
     Eigenvalues ---    0.34313   0.34638   0.35752   0.36143   0.36196
     Eigenvalues ---    0.36333   0.36356   0.37091   0.39280   0.39558
     Eigenvalues ---    0.40297   0.42789   0.43073   0.43187   0.45419
     Eigenvalues ---    0.45432   0.45520   0.45578   0.45656   0.46442
     Eigenvalues ---    0.49466   0.49549   0.50161   0.51142   0.53361
     Eigenvalues ---    0.54348   0.54947   0.579081000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.82969278D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52499   -0.51763   -0.13764    0.12838    0.00191
 Iteration  1 RMS(Cart)=  0.00081285 RMS(Int)=  0.00000023
 Iteration  2 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00000   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00000   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93647   0.00001   0.00001   0.00001   0.00002   2.93649
    R2        2.06931   0.00000   0.00000   0.00000   0.00000   2.06931
    R3        2.07158   0.00001   0.00000   0.00001   0.00001   2.07159
    R4        2.07377   0.00001   0.00000   0.00000   0.00001   2.07377
    R5        2.83928   0.00000   0.00000   0.00000   0.00000   2.83927
    R6        2.06990   0.00001   0.00000   0.00001   0.00001   2.06991
    R7        2.07570   0.00001   0.00000   0.00000   0.00001   2.07571
    R8        2.61734  -0.00001   0.00000  -0.00001   0.00000   2.61734
    R9        2.65151   0.00002  -0.00003   0.00002   0.00000   2.65151
   R10        2.66879   0.00001   0.00001   0.00001   0.00002   2.66881
   R11        2.03886   0.00001   0.00000   0.00001   0.00000   2.03886
   R12        2.57615  -0.00001   0.00001  -0.00001   0.00000   2.57615
   R13        1.91722   0.00000   0.00000   0.00000   0.00000   1.91722
   R14        2.55264   0.00002  -0.00001   0.00001   0.00000   2.55264
   R15        2.03830   0.00001   0.00000   0.00000   0.00001   2.03831
   R16        3.87927  -0.00001   0.00001  -0.00005  -0.00004   3.87923
   R17        2.93539   0.00001   0.00001   0.00001   0.00002   2.93541
   R18        2.07161   0.00001   0.00000   0.00000   0.00001   2.07162
   R19        2.06958   0.00000   0.00000   0.00000   0.00000   2.06958
   R20        2.07307   0.00000   0.00000   0.00000   0.00001   2.07308
   R21        2.84171   0.00000   0.00000  -0.00001  -0.00001   2.84170
   R22        2.07060   0.00001   0.00000   0.00000   0.00000   2.07060
   R23        2.07533   0.00001   0.00000   0.00001   0.00001   2.07534
   R24        2.61614   0.00000   0.00000   0.00000   0.00000   2.61613
   R25        2.65114   0.00002  -0.00001   0.00002   0.00001   2.65116
   R26        2.66891  -0.00001   0.00000  -0.00001  -0.00001   2.66890
   R27        2.03652   0.00001   0.00000   0.00001   0.00001   2.03653
   R28        2.57732  -0.00001   0.00001  -0.00001   0.00000   2.57731
   R29        1.91747   0.00001   0.00000   0.00000   0.00001   1.91748
   R30        2.55352   0.00003   0.00000   0.00003   0.00003   2.55354
   R31        2.03855   0.00001   0.00000   0.00001   0.00001   2.03856
   R32        3.88113  -0.00002   0.00002  -0.00003  -0.00001   3.88112
   R33        2.91655   0.00000   0.00000   0.00000   0.00000   2.91654
   R34        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R35        2.07310   0.00000   0.00000   0.00000   0.00000   2.07310
   R36        2.06811   0.00000   0.00000   0.00000   0.00000   2.06811
   R37        2.84435   0.00000   0.00000   0.00000   0.00000   2.84435
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07814   0.00000   0.00000   0.00000   0.00000   2.07814
   R40        2.61734   0.00000   0.00000   0.00000   0.00000   2.61734
   R41        2.65392   0.00000  -0.00001   0.00001   0.00000   2.65392
   R42        2.67227   0.00001   0.00001   0.00001   0.00001   2.67228
   R43        2.03776   0.00000   0.00000   0.00000   0.00000   2.03777
   R44        2.57755  -0.00001   0.00000  -0.00001  -0.00001   2.57754
   R45        1.91790   0.00000   0.00000   0.00000   0.00000   1.91790
   R46        2.55111   0.00001   0.00000   0.00000   0.00000   2.55111
   R47        2.03867   0.00000   0.00000   0.00000   0.00000   2.03867
   R48        3.87552   0.00000   0.00001  -0.00003  -0.00003   3.87550
   R49        1.84845   0.00001   0.00001   0.00000   0.00001   1.84846
   R50        1.84775   0.00001   0.00001   0.00001   0.00001   1.84777
   R51        3.81547  -0.00004  -0.00033  -0.00006  -0.00039   3.81508
    A1        1.91608   0.00000  -0.00001   0.00000  -0.00001   1.91607
    A2        1.94086   0.00000   0.00000   0.00000   0.00000   1.94086
    A3        1.95284   0.00000   0.00000   0.00000  -0.00001   1.95283
    A4        1.88564   0.00000   0.00000   0.00000   0.00000   1.88565
    A5        1.87685   0.00000   0.00000   0.00001   0.00002   1.87687
    A6        1.88918   0.00000   0.00000   0.00000   0.00000   1.88918
    A7        1.96246   0.00000   0.00000   0.00000  -0.00001   1.96245
    A8        1.91145   0.00000   0.00000   0.00000  -0.00001   1.91144
    A9        1.91392   0.00000  -0.00001   0.00001   0.00000   1.91392
   A10        1.89396   0.00000  -0.00001   0.00002   0.00001   1.89397
   A11        1.92136   0.00000   0.00002  -0.00001   0.00001   1.92137
   A12        1.85761   0.00000   0.00000   0.00000   0.00000   1.85761
   A13        2.30549   0.00000  -0.00007   0.00003  -0.00004   2.30545
   A14        2.15057  -0.00001   0.00006  -0.00003   0.00003   2.15061
   A15        1.82526   0.00000   0.00001   0.00000   0.00000   1.82526
   A16        1.91934   0.00000   0.00000   0.00000   0.00000   1.91934
   A17        2.22714   0.00000  -0.00002   0.00001  -0.00001   2.22713
   A18        2.13652   0.00000   0.00002  -0.00001   0.00001   2.13653
   A19        1.91173   0.00000   0.00000   0.00000   0.00000   1.91173
   A20        2.18261   0.00000   0.00002   0.00000   0.00002   2.18263
   A21        2.18881   0.00000  -0.00002   0.00001  -0.00002   2.18879
   A22        1.91677   0.00000   0.00000   0.00001   0.00001   1.91677
   A23        2.16655   0.00000  -0.00001   0.00001  -0.00001   2.16655
   A24        2.19986   0.00000   0.00001  -0.00001   0.00000   2.19986
   A25        1.85162   0.00000   0.00000   0.00000  -0.00001   1.85162
   A26        2.20096   0.00000  -0.00011  -0.00011  -0.00022   2.20074
   A27        2.21926   0.00000   0.00013   0.00011   0.00024   2.21950
   A28        1.93973   0.00000   0.00000   0.00000   0.00000   1.93973
   A29        1.91640   0.00000   0.00000   0.00000   0.00000   1.91640
   A30        1.94996   0.00000   0.00000   0.00000   0.00000   1.94996
   A31        1.88642   0.00000   0.00000   0.00000   0.00000   1.88642
   A32        1.88901   0.00000   0.00000   0.00000   0.00000   1.88902
   A33        1.88018   0.00000   0.00000   0.00000  -0.00001   1.88017
   A34        1.97057  -0.00001  -0.00002   0.00000  -0.00002   1.97055
   A35        1.90758   0.00000   0.00001   0.00000   0.00000   1.90758
   A36        1.91385   0.00000   0.00000   0.00001   0.00001   1.91385
   A37        1.89411   0.00000  -0.00001  -0.00001  -0.00002   1.89409
   A38        1.91822   0.00000   0.00002   0.00001   0.00003   1.91824
   A39        1.85586   0.00000   0.00000   0.00000   0.00001   1.85587
   A40        2.29775  -0.00001  -0.00003   0.00000  -0.00003   2.29772
   A41        2.15940   0.00001   0.00002   0.00001   0.00003   2.15943
   A42        1.82495   0.00000   0.00001  -0.00001   0.00000   1.82495
   A43        1.92045   0.00000   0.00000   0.00001   0.00001   1.92047
   A44        2.22696  -0.00001  -0.00003  -0.00002  -0.00005   2.22691
   A45        2.13561   0.00000   0.00003   0.00001   0.00004   2.13564
   A46        1.91217   0.00000  -0.00001   0.00000   0.00000   1.91216
   A47        2.18303   0.00000   0.00001   0.00000   0.00001   2.18304
   A48        2.18796   0.00000  -0.00001   0.00000  -0.00001   2.18795
   A49        1.91611  -0.00001   0.00001   0.00000   0.00000   1.91611
   A50        2.16306   0.00001   0.00000   0.00002   0.00002   2.16307
   A51        2.20401   0.00000  -0.00001  -0.00002  -0.00002   2.20399
   A52        1.85109   0.00000  -0.00001   0.00000  -0.00001   1.85108
   A53        2.15719   0.00002   0.00012   0.00013   0.00025   2.15743
   A54        2.27261  -0.00002  -0.00012  -0.00012  -0.00024   2.27237
   A55        1.94643   0.00000   0.00000   0.00000   0.00000   1.94644
   A56        1.94656   0.00000   0.00000   0.00000   0.00000   1.94656
   A57        1.91641   0.00000   0.00000   0.00000   0.00000   1.91641
   A58        1.89850   0.00000   0.00000   0.00000   0.00000   1.89850
   A59        1.87596   0.00000   0.00000   0.00000  -0.00001   1.87595
   A60        1.87733   0.00000   0.00000   0.00000   0.00000   1.87733
   A61        1.97079   0.00000   0.00000   0.00000   0.00000   1.97078
   A62        1.90966   0.00000   0.00000   0.00001   0.00001   1.90967
   A63        1.90948   0.00000   0.00000   0.00000   0.00000   1.90948
   A64        1.90713   0.00000   0.00000   0.00000   0.00000   1.90713
   A65        1.90733   0.00000   0.00000   0.00000   0.00000   1.90733
   A66        1.85591   0.00000   0.00000   0.00000   0.00000   1.85591
   A67        2.30480   0.00001  -0.00001   0.00001   0.00000   2.30480
   A68        2.15343  -0.00001   0.00001  -0.00001   0.00000   2.15344
   A69        1.82495   0.00000   0.00000   0.00000   0.00000   1.82495
   A70        1.91877   0.00000   0.00000   0.00000   0.00000   1.91878
   A71        2.23120   0.00000   0.00000   0.00000   0.00000   2.23120
   A72        2.13313   0.00000   0.00000   0.00000   0.00000   2.13313
   A73        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   A74        2.18406   0.00000   0.00000   0.00000   0.00000   2.18406
   A75        2.18705   0.00000  -0.00001   0.00000   0.00000   2.18704
   A76        1.91650   0.00000   0.00000   0.00001   0.00001   1.91651
   A77        2.16212   0.00000  -0.00001   0.00000  -0.00001   2.16211
   A78        2.20456   0.00000   0.00001  -0.00001   0.00001   2.20457
   A79        1.85246   0.00000   0.00000  -0.00001  -0.00001   1.85246
   A80        2.11052   0.00000  -0.00009  -0.00009  -0.00018   2.11033
   A81        2.31969   0.00001   0.00010   0.00009   0.00019   2.31988
   A82        1.92481  -0.00001  -0.00004  -0.00003  -0.00007   1.92474
   A83        2.16004   0.00002  -0.00012   0.00019   0.00007   2.16011
   A84        2.19353   0.00000   0.00021  -0.00016   0.00005   2.19357
   A85        1.94025   0.00000   0.00007  -0.00003   0.00004   1.94029
   A86        1.91789  -0.00001   0.00009   0.00002   0.00012   1.91801
   A87        1.82202   0.00001  -0.00016   0.00021   0.00005   1.82206
   A88        1.93398   0.00001  -0.00019  -0.00005  -0.00024   1.93374
   A89        1.88492  -0.00001  -0.00011  -0.00031  -0.00041   1.88450
   A90        1.96206   0.00000   0.00030   0.00017   0.00046   1.96252
    D1        3.12599   0.00000  -0.00004   0.00003  -0.00001   3.12599
    D2        1.01892   0.00000  -0.00001   0.00001   0.00000   1.01892
    D3       -1.01345   0.00000  -0.00001   0.00001   0.00000  -1.01345
    D4        1.04020   0.00000  -0.00004   0.00003   0.00000   1.04020
    D5       -1.06687   0.00000  -0.00002   0.00002   0.00000  -1.06687
    D6       -3.09924   0.00000  -0.00001   0.00002   0.00000  -3.09923
    D7       -1.07477   0.00000  -0.00004   0.00004   0.00000  -1.07476
    D8        3.10135   0.00000  -0.00002   0.00002   0.00001   3.10135
    D9        1.06898   0.00000  -0.00001   0.00002   0.00001   1.06899
   D10       -1.79575   0.00000   0.00007   0.00037   0.00045  -1.79530
   D11        1.26947   0.00000   0.00004   0.00036   0.00040   1.26987
   D12        0.32135   0.00000   0.00006   0.00038   0.00044   0.32178
   D13       -2.89662   0.00000   0.00003   0.00036   0.00039  -2.89623
   D14        2.34788   0.00000   0.00007   0.00038   0.00045   2.34832
   D15       -0.87009   0.00000   0.00004   0.00036   0.00040  -0.86968
   D16        3.06626   0.00000  -0.00006   0.00002  -0.00004   3.06623
   D17       -0.09591   0.00000   0.00000   0.00003   0.00003  -0.09588
   D18       -0.00933   0.00000  -0.00004   0.00004   0.00000  -0.00933
   D19        3.11168   0.00000   0.00002   0.00005   0.00007   3.11175
   D20       -3.07845   0.00000   0.00002   0.00000   0.00002  -3.07843
   D21        0.07230   0.00000   0.00007  -0.00001   0.00007   0.07237
   D22        0.00461   0.00000  -0.00001  -0.00001  -0.00002   0.00459
   D23       -3.12782   0.00000   0.00005  -0.00002   0.00003  -3.12779
   D24        0.01069   0.00000   0.00007  -0.00005   0.00002   0.01071
   D25       -2.97850   0.00000  -0.00007  -0.00001  -0.00008  -2.97858
   D26       -3.11159   0.00000   0.00002  -0.00006  -0.00004  -3.11163
   D27        0.18241   0.00000  -0.00013  -0.00001  -0.00014   0.18227
   D28        0.00197   0.00000   0.00005  -0.00002   0.00004   0.00201
   D29       -3.13717   0.00000  -0.00006   0.00004  -0.00002  -3.13720
   D30        3.13437   0.00000   0.00000  -0.00001  -0.00001   3.13435
   D31       -0.00478   0.00000  -0.00011   0.00004  -0.00007  -0.00485
   D32       -0.00761   0.00000  -0.00008   0.00004  -0.00004  -0.00764
   D33        2.97948   0.00000   0.00004  -0.00003   0.00001   2.97949
   D34        3.13148   0.00000   0.00004  -0.00001   0.00003   3.13151
   D35       -0.16462   0.00000   0.00015  -0.00008   0.00007  -0.16455
   D36        0.87228   0.00000  -0.00006   0.00007   0.00001   0.87230
   D37        3.01970   0.00000  -0.00019   0.00000  -0.00018   3.01952
   D38       -1.15573   0.00001   0.00012   0.00033   0.00045  -1.15528
   D39       -2.08526  -0.00001  -0.00021   0.00014  -0.00007  -2.08533
   D40        0.06216   0.00000  -0.00034   0.00007  -0.00027   0.06190
   D41        2.16991   0.00001  -0.00003   0.00040   0.00037   2.17028
   D42       -1.04669   0.00000   0.00005   0.00001   0.00006  -1.04663
   D43        1.06321   0.00000   0.00004  -0.00001   0.00002   1.06324
   D44        3.09122   0.00000   0.00004  -0.00001   0.00004   3.09126
   D45       -3.13294   0.00000   0.00005   0.00001   0.00006  -3.13288
   D46       -1.02304   0.00000   0.00003  -0.00001   0.00002  -1.02301
   D47        1.00497   0.00000   0.00004  -0.00001   0.00004   1.00501
   D48        1.06529   0.00000   0.00006   0.00001   0.00007   1.06536
   D49       -3.10799   0.00000   0.00004  -0.00001   0.00003  -3.10796
   D50       -1.07999   0.00000   0.00005  -0.00001   0.00004  -1.07994
   D51        1.59687   0.00000   0.00032   0.00045   0.00078   1.59765
   D52       -1.48671   0.00000   0.00037   0.00045   0.00082  -1.48588
   D53       -0.52067   0.00000   0.00033   0.00047   0.00080  -0.51988
   D54        2.67894   0.00000   0.00038   0.00046   0.00084   2.67978
   D55       -2.54347   0.00000   0.00032   0.00047   0.00079  -2.54268
   D56        0.65614   0.00000   0.00037   0.00047   0.00084   0.65697
   D57       -3.09113   0.00000   0.00009   0.00000   0.00009  -3.09105
   D58        0.03133   0.00000   0.00006  -0.00009  -0.00003   0.03130
   D59        0.00061   0.00000   0.00005   0.00000   0.00005   0.00066
   D60        3.12308   0.00000   0.00002  -0.00009  -0.00007   3.12301
   D61        3.09671   0.00000  -0.00008   0.00007  -0.00001   3.09671
   D62       -0.05311   0.00000  -0.00008   0.00003  -0.00006  -0.05317
   D63       -0.00010   0.00000  -0.00004   0.00007   0.00003  -0.00007
   D64        3.13326   0.00000  -0.00004   0.00002  -0.00002   3.13324
   D65       -0.00090  -0.00001  -0.00004  -0.00007  -0.00011  -0.00101
   D66        3.07455  -0.00001  -0.00013   0.00000  -0.00012   3.07443
   D67       -3.12455   0.00000  -0.00001   0.00002   0.00001  -3.12455
   D68       -0.04910   0.00000  -0.00010   0.00009  -0.00001  -0.04911
   D69       -0.00047  -0.00001   0.00002  -0.00012  -0.00010  -0.00057
   D70       -3.13778   0.00000  -0.00005  -0.00002  -0.00007  -3.13785
   D71       -3.13380   0.00000   0.00002  -0.00007  -0.00005  -3.13385
   D72        0.01207   0.00000  -0.00005   0.00003  -0.00002   0.01205
   D73        0.00082   0.00001   0.00001   0.00011   0.00013   0.00095
   D74       -3.06862   0.00000   0.00009   0.00002   0.00011  -3.06851
   D75        3.13801   0.00000   0.00008   0.00001   0.00009   3.13811
   D76        0.06857   0.00000   0.00017  -0.00008   0.00008   0.06865
   D77       -0.30037  -0.00001  -0.00084  -0.00035  -0.00119  -0.30156
   D78       -2.43852   0.00000  -0.00088  -0.00032  -0.00120  -2.43973
   D79        1.68860   0.00000  -0.00106  -0.00029  -0.00135   1.68725
   D80        2.75796   0.00000  -0.00094  -0.00025  -0.00119   2.75676
   D81        0.61981   0.00000  -0.00098  -0.00022  -0.00120   0.61860
   D82       -1.53626   0.00000  -0.00116  -0.00019  -0.00135  -1.53761
   D83       -1.06565   0.00000  -0.00001   0.00000  -0.00001  -1.06566
   D84        3.08939   0.00000   0.00000  -0.00001  -0.00001   3.08938
   D85        1.06261   0.00000   0.00000  -0.00001  -0.00001   1.06261
   D86        1.06083   0.00000  -0.00001   0.00000  -0.00001   1.06082
   D87       -1.06731   0.00000   0.00000   0.00000  -0.00001  -1.06732
   D88       -3.09409   0.00000   0.00000   0.00000  -0.00001  -3.09410
   D89        3.14007   0.00000  -0.00001   0.00000   0.00000   3.14007
   D90        1.01193   0.00000   0.00000   0.00000   0.00000   1.01193
   D91       -1.01485   0.00000   0.00000   0.00000   0.00000  -1.01485
   D92        0.04729   0.00000   0.00007   0.00006   0.00013   0.04743
   D93       -3.09492   0.00000   0.00009   0.00009   0.00018  -3.09474
   D94        2.17686   0.00000   0.00006   0.00007   0.00014   2.17700
   D95       -0.96535   0.00000   0.00008   0.00010   0.00018  -0.96517
   D96       -2.08218   0.00000   0.00006   0.00007   0.00013  -2.08204
   D97        1.05879   0.00000   0.00008   0.00010   0.00018   1.05897
   D98       -3.14032   0.00000   0.00004  -0.00007  -0.00004  -3.14036
   D99        0.01453   0.00000  -0.00003   0.00000  -0.00003   0.01450
   D100       0.00181   0.00000   0.00002  -0.00010  -0.00008   0.00173
   D101      -3.12653   0.00000  -0.00005  -0.00002  -0.00008  -3.12660
   D102       3.14058   0.00000  -0.00001  -0.00001  -0.00002   3.14056
   D103      -0.00168   0.00000  -0.00004   0.00003  -0.00001  -0.00169
   D104      -0.00149   0.00000   0.00001   0.00001   0.00002  -0.00147
   D105       3.13944   0.00000  -0.00002   0.00005   0.00003   3.13946
   D106      -0.00148   0.00000  -0.00004   0.00015   0.00011  -0.00138
   D107       3.10997   0.00000  -0.00009   0.00002  -0.00008   3.10989
   D108       3.12773   0.00000   0.00002   0.00008   0.00011   3.12784
   D109      -0.04400   0.00000  -0.00003  -0.00005  -0.00008  -0.04408
   D110       0.00062   0.00000  -0.00004   0.00009   0.00005   0.00067
   D111      -3.14029   0.00000  -0.00001   0.00000  -0.00001  -3.14030
   D112      -3.14031   0.00000   0.00000   0.00005   0.00004  -3.14026
   D113       0.00197   0.00000   0.00003  -0.00004  -0.00002   0.00195
   D114       0.00051   0.00000   0.00005  -0.00014  -0.00009   0.00042
   D115      -3.10578   0.00000   0.00011   0.00002   0.00013  -3.10565
   D116       3.14140   0.00000   0.00002  -0.00005  -0.00004   3.14137
   D117       0.03511   0.00000   0.00008   0.00011   0.00019   0.03530
   D118      -1.15851   0.00000  -0.00017   0.00008  -0.00009  -1.15860
   D119       0.99259   0.00000  -0.00015   0.00003  -0.00012   0.99247
   D120       3.10363  -0.00001  -0.00021  -0.00029  -0.00050   3.10313
   D121       1.94355   0.00000  -0.00024  -0.00010  -0.00034   1.94321
   D122      -2.18853   0.00000  -0.00022  -0.00015  -0.00037  -2.18890
   D123      -0.07750  -0.00001  -0.00028  -0.00047  -0.00075  -0.07825
   D124      -0.52009   0.00000   0.00053  -0.00067  -0.00015  -0.52023
   D125      -2.58627   0.00000   0.00058  -0.00060  -0.00003  -2.58629
   D126       1.55796   0.00000   0.00070  -0.00043   0.00026   1.55822
   D127       2.50588   0.00000   0.00108  -0.00066   0.00042   2.50630
   D128       0.43970   0.00001   0.00114  -0.00059   0.00054   0.44024
   D129      -1.69926   0.00000   0.00125  -0.00042   0.00083  -1.69843
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.004490     0.001800     NO 
 RMS     Displacement     0.000813     0.001200     YES
 Predicted change in Energy=-3.737236D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.232549   -3.172210    1.620852
      3          6           0       -1.975804   -2.678821    0.961608
      4          6           0       -1.747859   -1.685833    0.023341
      5          7           0       -0.696935   -3.150250    1.294761
      6          6           0        0.241927   -2.459934    0.587357
      7          7           0       -0.360910   -1.544916   -0.202570
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.447613    4.081840    1.205458
     10          6           0       -1.424949    3.345227    0.385177
     11          6           0       -1.294403    2.004679    0.065102
     12          7           0       -0.300049    3.956128   -0.188948
     13          6           0        0.458996    3.014551   -0.819333
     14          7           0       -0.116612    1.799215   -0.686728
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.709440   -0.054541    1.008156
     17          6           0        4.581248   -0.159797    0.017383
     18          6           0        3.215547    0.033953    0.142480
     19          7           0        4.766476   -0.508100   -1.330466
     20          6           0        3.561077   -0.520191   -1.968668
     21          7           0        2.580443   -0.193142   -1.100410
     22          1           0       -4.319152   -3.019803    3.508092
     23          1           0       -3.410082   -1.552507    3.101954
     24          1           0       -2.563780   -2.987826    3.720658
     25          1           0       -4.090262   -2.845617    1.022979
     26          1           0       -3.253036   -4.270434    1.619622
     27          1           0       -2.482219   -1.093829   -0.500410
     28          1           0       -0.504579   -3.896417    1.954721
     29          1           0        1.303826   -2.634785    0.659697
     30          1           0       -1.920476    3.221663    3.161238
     31          1           0       -2.827536    4.743430    3.250663
     32          1           0       -1.109502    4.766386    2.823705
     33          1           0       -3.402561    3.549766    1.130847
     34          1           0       -2.616957    5.081105    0.782512
     35          1           0       -1.952470    1.196312    0.338773
     36          1           0       -0.089886    4.947916   -0.146828
     37          1           0        1.380491    3.231399   -1.336578
     38          1           0        4.708958    1.246094    2.469315
     39          1           0        4.554151   -0.494979    2.824607
     40          1           0        6.084620    0.342197    3.111952
     41          1           0        6.268414   -1.001402    1.023583
     42          1           0        6.417227    0.717037    0.671913
     43          1           0        2.666842    0.326063    1.023622
     44          1           0        5.660826   -0.717745   -1.762009
     45          1           0        3.435969   -0.759545   -3.013135
     46          8           0       -0.083579   -0.355134   -3.178822
     47          1           0       -0.311175   -1.234349   -3.542120
     48          1           0       -0.289746    0.344410   -3.830143
     49         12           0        0.542701   -0.052020   -1.283655
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553924   0.000000
     3  C    2.540582   1.502479   0.000000
     4  C    3.594643   2.639253   1.385037   0.000000
     5  N    3.262795   2.556590   1.403118   2.205780   0.000000
     6  C    4.401915   3.694243   2.259713   2.208301   1.363238
     7  N    4.594066   3.770844   2.291055   1.412276   2.220813
     8  C    6.996065   7.553060   7.103832   6.480747   7.612348
     9  C    7.047558   7.308208   6.781489   5.929006   7.441503
    10  C    6.855563   6.875412   6.076584   5.054381   6.599134
    11  C    5.922881   5.742556   4.816970   3.718501   5.333135
    12  N    7.986687   7.917584   6.939343   5.828632   7.270456
    13  C    7.874554   7.606445   6.443173   5.260600   6.618938
    14  N    6.679300   6.304685   5.121172   3.912892   5.362861
    15  C    9.117429   9.172545   7.924580   7.637039   6.939242
    16  C    9.679693   9.489700   8.121082   7.696900   7.120898
    17  C    8.887885   8.526498   7.087452   6.510486   6.199494
    18  C    7.704218   7.351394   5.914409   5.254261   5.174400
    19  N    9.509415   8.932645   7.444727   6.756953   6.612234
    20  C    8.843769   8.128420   6.625953   5.788923   5.974768
    21  N    7.684085   7.076086   5.584792   4.714355   5.022205
    22  H    1.095033   2.183028   3.477374   4.531503   4.246918
    23  H    1.096239   2.201958   2.811906   3.501231   3.630412
    24  H    1.097393   2.211433   2.837879   4.003881   3.065366
    25  H    2.179860   1.095347   2.121914   2.798433   3.417796
    26  H    2.183959   1.098416   2.144187   3.390255   2.809626
    27  H    4.002383   3.063073   2.214984   1.078921   3.261709
    28  H    3.332777   2.842141   2.152514   3.187892   1.014551
    29  H    5.274052   4.668119   3.293791   3.258564   2.161494
    30  H    6.050146   6.706410   6.297391   5.827496   6.751449
    31  H    7.414554   8.091828   7.813772   7.274389   8.406854
    32  H    7.759697   8.305148   7.723275   7.062624   8.073475
    33  H    6.495945   6.741956   6.392149   5.601438   7.227551
    34  H    8.098713   8.318592   7.788427   6.864629   8.467827
    35  H    4.931652   4.729303   3.924936   2.906565   4.624163
    36  H    8.884713   8.884676   7.934257   6.839917   8.247847
    37  H    8.760179   8.428092   7.174753   5.984574   7.208682
    38  H    9.001788   9.127367   7.897099   7.501298   7.066194
    39  H    8.229016   8.321616   7.133039   6.998611   6.079869
    40  H    9.929856  10.068966   8.872483   8.660263   7.841484
    41  H   10.004828   9.764088   8.413364   8.107377   7.294324
    42  H   10.638202  10.447243   9.058627   8.535986   8.121277
    43  H    7.047882   6.884577   5.530581   4.953571   4.844921
    44  H   10.437618   9.826508   8.341584   7.682010   7.462041
    45  H    9.335806   8.471358   6.983515   6.078673   6.430733
    46  O    7.434575   6.394435   5.111086   3.846354   5.310539
    47  H    7.432349   6.240673   5.014085   3.870453   5.216790
    48  H    8.137795   7.123205   5.911310   4.593182   6.216356
    49  Mg   6.416048   5.694230   4.275997   3.102298   4.217103
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350798   0.000000
     8  C    7.359947   6.661092   0.000000
     9  C    7.100034   6.164191   1.553350   0.000000
    10  C    6.043116   5.038961   2.548016   1.503762   0.000000
    11  C    4.750350   3.680038   3.516800   2.635318   1.384399
    12  N    6.485541   5.501397   3.385543   2.563631   1.402932
    13  C    5.656489   4.673475   4.482292   3.699630   2.260407
    14  N    4.460066   3.387816   4.582754   3.771513   2.291480
    15  C    5.980581   6.442698   8.270343   8.652417   7.605629
    16  C    5.988045   6.366805   9.010295   9.148010   7.927549
    17  C    4.944210   5.137301   8.378711   8.295053   6.963826
    18  C    3.906380   3.924656   7.187163   7.041782   5.705931
    19  N    5.287650   5.351375   9.214472   8.918607   7.491683
    20  C    4.616560   4.421668   8.694983   8.207200   6.733685
    21  N    3.668183   3.359310   7.431473   6.990983   5.547089
    22  H    5.444960   5.622455   7.620202   7.696630   7.657848
    23  H    4.525902   4.496375   5.933880   6.022368   5.942175
    24  H    4.238896   4.725076   7.286677   7.504659   7.247754
    25  H    4.371084   4.135440   7.533530   7.121885   6.770321
    26  H    4.069182   4.371868   8.632373   8.401233   7.928686
    27  H    3.235808   2.189096   6.209006   5.449654   4.648366
    28  H    2.119066   3.194387   8.283854   8.245566   7.466724
    29  H    1.078626   2.168562   7.887815   7.712600   6.578915
    30  H    6.601620   6.038851   1.096251   2.200649   2.822647
    31  H    8.270626   7.586327   1.095177   2.182867   3.483279
    32  H    7.684224   7.039265   1.097025   2.208590   2.840003
    33  H    7.049409   6.081565   2.176781   1.095716   2.123396
    34  H    8.067129   7.068542   2.183259   1.098222   2.142902
    35  H    4.271452   3.215656   3.828903   3.053290   2.213204
    36  H    7.451535   6.498725   3.532894   2.852656   2.152681
    37  H    6.114665   5.208804   5.384698   4.673283   3.293614
    38  H    6.101703   6.374344   7.379653   7.800981   6.809905
    39  H    5.240383   5.867196   8.105588   8.520189   7.513165
    40  H    6.954321   7.489466   9.012492   9.508873   8.535053
    41  H    6.215798   6.763637   9.954178  10.091657   8.859378
    42  H    6.945115   7.198908   9.377252   9.496944   8.275828
    43  H    3.719182   3.764490   6.332215   6.347958   5.125009
    44  H    6.157857   6.275138  10.177371   9.878698   8.445494
    45  H    5.104583   4.788775   9.347787   8.709309   7.212919
    46  O    4.326689   3.217230   7.697153   6.670630   5.309806
    47  H    4.342874   3.354328   8.462062   7.440814   6.134873
    48  H    5.259403   4.090709   7.788900   6.631896   5.297406
    49  Mg   3.064180   2.052801   6.381870   5.676835   4.265904
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204866   0.000000
    13  C    2.208274   1.363856   0.000000
    14  N    1.412322   2.221195   1.351277   0.000000
    15  C    7.149723   7.137860   6.387830   6.372420   0.000000
    16  C    7.360947   7.323420   6.350291   6.344440   1.543368
    17  C    6.261830   6.388308   5.269681   5.138423   2.541007
    18  C    4.922337   5.277568   4.172244   3.860962   3.059831
    19  N    6.707900   6.848509   5.587907   5.438994   3.874850
    20  C    5.838397   6.173584   4.841310   4.533036   4.775994
    21  N    4.604701   5.132684   3.856013   3.378569   4.441642
    22  H    6.800641   8.859171   8.830104   7.647274  10.156661
    23  H    5.133434   7.130737   7.155716   6.036149   8.853986
    24  H    6.316606   8.284202   8.110315   6.951938   8.545030
    25  H    5.679765   7.880243   7.644045   6.347240   9.928036
    26  H    6.754985   8.925659   8.532214   7.210897   9.657757
    27  H    3.366224   5.510077   5.062731   3.741726   8.362518
    28  H    6.246393   8.142458   7.509017   6.290310   7.107478
    29  H    5.350604   6.836135   5.900530   4.846737   5.199511
    30  H    3.385126   3.793280   4.642168   4.481532   7.762976
    31  H    4.472030   4.340387   5.509553   5.614317   9.244474
    32  H    3.907826   3.223012   4.335993   4.702454   7.773609
    33  H    2.822665   3.395964   4.359046   4.143123   9.319830
    34  H    3.424649   2.752702   4.037083   4.379634   9.343933
    35  H    1.077686   3.259689   3.234559   2.187583   7.534982
    36  H    3.187228   1.014685   2.119301   3.194765   7.531757
    37  H    3.259541   2.160209   1.078758   2.171353   6.142855
    38  H    6.511224   6.284966   5.657280   5.792467   1.096980
    39  H    6.933163   7.242730   6.508870   6.277646   1.097035
    40  H    8.154577   8.044902   7.365061   7.416748   1.094399
    41  H    8.194596   8.318175   7.298873   7.178940   2.172461
    42  H    7.841905   7.506969   6.557659   6.760774   2.172360
    43  H    4.407717   4.842535   3.936881   3.583726   2.923690
    44  H    7.689287   7.736385   6.471299   6.392974   4.336132
    45  H    6.284337   6.646159   5.283836   4.957847   5.828681
    46  O    4.190210   5.251018   4.149260   3.294366   7.753798
    47  H    4.946725   6.179396   5.104888   4.170567   8.287985
    48  H    4.351869   5.128637   4.093317   3.468067   8.348205
    49  Mg   3.069871   4.239560   3.102653   2.053798   5.990072
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505166   0.000000
    18  C    2.641349   1.385037   0.000000
    19  N    2.562040   1.404394   2.206530   0.000000
    20  C    3.700510   2.261644   2.209845   1.363977   0.000000
    21  N    3.775696   2.292116   1.414110   2.220555   1.349991
    22  H   10.752447   9.979069   8.799117  10.595704   9.916702
    23  H    9.475946   8.678455   7.427940   9.359125   8.681817
    24  H    9.187382   8.530148   7.438758   9.240971   8.716165
    25  H   10.189429   9.133452   7.902028   9.457510   8.538182
    26  H    9.923387   8.991135   7.908998   9.336527   8.565762
    27  H    8.393996   7.143746   5.843778   7.319539   6.245500
    28  H    7.366819   6.601610   5.707133   7.075109   6.581903
    29  H    5.117472   4.156878   3.323304   4.524763   4.058940
    30  H    8.578163   7.974366   6.756710   8.877041   8.388375
    31  H   10.046358   9.454407   8.267940  10.307004   9.785781
    32  H    8.546082   8.032892   6.949168   8.922133   8.528133
    33  H    9.799727   8.873662   7.558913   9.447619   8.640822
    34  H    9.785430   8.936813   7.739605   9.498367   8.781322
    35  H    7.792148   6.680704   5.300756   7.129910   6.218511
    36  H    7.745369   6.923525   5.929302   7.399552   6.822671
    37  H    5.919035   4.855746   3.972243   5.044679   4.385080
    38  H    2.197180   2.829277   3.018894   4.185552   4.912544
    39  H    2.197310   2.827293   3.043917   4.160515   4.895132
    40  H    2.173504   3.476849   4.140575   4.711219   5.738003
    41  H    1.099652   2.137116   3.341900   2.835615   4.063841
    42  H    1.099706   2.137303   3.316271   2.869749   4.081788
    43  H    3.066350   2.216648   1.078340   3.262824   3.235677
    44  H    2.848862   2.154769   3.189282   1.014910   2.119122
    45  H    4.672951   3.294753   3.261308   2.159826   1.078820
    46  O    7.154034   5.658136   4.697518   5.192576   3.843857
    47  H    7.638374   6.144960   5.255724   5.585821   4.240296
    48  H    7.717416   6.227701   5.307089   5.704431   4.363652
    49  Mg   5.652220   4.244311   3.030736   4.248585   3.130339
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.765428   0.000000
    23  H    7.442724   1.773222   0.000000
    24  H    7.583930   1.768485   1.777403   0.000000
    25  H    7.486168   2.501703   2.541046   3.102876   0.000000
    26  H    7.619210   2.503398   3.099855   2.556269   1.756995
    27  H    5.177045   4.811631   3.748112   4.627234   2.824054
    28  H    5.706614   4.210983   3.905381   2.860835   3.850902
    29  H    3.269457   6.315020   5.418198   4.944946   5.410416
    30  H    7.076780   6.695510   5.001514   6.267738   6.789110
    31  H    8.517501   7.909424   6.324579   7.750019   8.009413
    32  H    7.321973   8.449555   6.730416   7.940230   8.370790
    33  H    7.401636   7.046324   5.469782   7.081723   6.433156
    34  H    7.640422   8.714986   7.072035   8.587385   8.066064
    35  H    4.954708   5.781124   4.161227   5.414597   4.623363
    36  H    5.871155   9.732918   7.989605   9.168075   8.838021
    37  H    3.636364   9.748554   8.095426   8.933738   8.510392
    38  H    4.398285  10.039109   8.611110   8.507917   9.811231
    39  H    4.403679   9.250806   8.038924   7.594876   9.137682
    40  H    5.505437  10.940679   9.681909   9.287325  10.865275
    41  H    4.331946  11.060890   9.914465   9.446043  10.521563
    42  H    4.323246  11.716557  10.374580  10.182305  11.100588
    43  H    2.188276   8.134588   6.691598   6.753907   7.464449
    44  H    3.194007  11.518394  10.326487  10.141846  10.361839
    45  H    2.170541  10.381573   9.213659   9.290112   8.791249
    46  O    3.382758   8.351968   7.207460   7.790077   6.317527
    47  H    3.925241   8.304048   7.338131   7.803643   6.141483
    48  H    3.997297   9.022402   7.835098   8.560936   6.940676
    49  Mg   2.050826   7.443534   6.091759   6.581210   5.881249
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.896089   0.000000
    28  H    2.793957   4.218203   0.000000
    29  H    4.935766   4.249062   2.557173   0.000000
    30  H    7.764265   5.687416   7.357140   7.138054   0.000000
    31  H    9.170120   6.947186   9.040053   8.844168   1.773846
    32  H    9.365290   6.875770   8.727269   8.079877   1.777013
    33  H    7.836887   5.007096   8.032604   7.785932   2.535098
    34  H    9.410453   6.308237   9.296888   8.655783   3.098540
    35  H    5.763450   2.495918   5.535663   5.038230   3.474101
    36  H    9.904738   6.507762   9.100040   7.751792   4.156238
    37  H    9.299795   5.858951   8.074151   6.197024   5.579142
    38  H    9.723549   8.124502   7.341063   5.470911   6.952052
    39  H    8.755468   7.805439   6.157697   4.453114   7.473122
    40  H   10.521180   9.407554   7.919759   6.142636   8.507368
    41  H   10.084633   8.882830   7.424390   5.239035   9.458422
    42  H   10.921858   9.157167   8.416707   6.114060   9.054677
    43  H    7.518507   5.554421   5.362294   3.279767   5.830728
    44  H   10.174181   8.248773   7.869578   5.340707   9.860702
    45  H    8.861803   6.438204   7.074424   4.642440   9.091996
    46  O    6.957018   3.670564   6.250696   4.675032   7.507599
    47  H    6.672026   3.739675   6.110587   4.714309   8.208587
    48  H    7.731611   4.238229   7.176031   5.619050   7.734163
    49  Mg   6.374296   3.293779   5.134517   3.320632   6.044941
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770440   0.000000
    33  H    2.499822   3.099040   0.000000
    34  H    2.500027   2.556939   1.755993   0.000000
    35  H    4.671926   4.430678   2.875568   3.966115   0.000000
    36  H    4.368007   3.145892   3.815900   2.695830   4.216582
    37  H    6.405974   5.085686   5.391394   4.887897   4.249354
    38  H    8.345094   6.809737   8.537865   8.439291   6.994020
    39  H    9.061554   7.730390   9.085046   9.310621   7.167703
    40  H    9.940655   8.450558  10.208815  10.178457   8.544873
    41  H   10.986322   9.536323  10.688891  10.770553   8.537086
    42  H   10.408046   8.813574  10.230504  10.033633   8.390024
    43  H    7.393310   6.100618   6.873239   7.112460   4.750199
    44  H   11.269588   9.845903  10.427140  10.422233   8.126449
    45  H   10.428297   9.233954   9.083404   9.228111   6.640477
    46  O    8.652337   7.956935   6.696054   7.187689   4.274718
    47  H    9.391901   8.784638   7.367567   7.993999   4.864492
    48  H    8.713757   8.031162   6.676477   7.009192   4.568397
    49  Mg   7.410458   6.543486   5.862404   6.371927   3.227458
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554201   0.000000
    38  H    6.601257   5.431846   0.000000
    39  H    7.747362   6.424444   1.783686   0.000000
    40  H    8.364020   7.089834   1.767048   1.767984   0.000000
    41  H    8.785910   6.883223   3.094072   2.537488   2.490044
    42  H    7.804690   5.977019   2.535495   3.094208   2.490968
    43  H    5.507362   3.958058   2.665844   2.734885   4.005321
    44  H    8.232814   5.839350   4.760969   4.723494   5.005854
    45  H    7.295374   4.792021   5.974976   5.949752   6.763570
    46  O    6.108631   4.289591   7.578509   7.587441   8.837805
    47  H    7.056726   5.260139   8.215332   8.046942   9.363139
    48  H    5.899070   4.164404   8.092171   8.273669   9.424713
    49  Mg   5.166421   3.389032   5.755656   5.758972   7.084464
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760355   0.000000
    43  H    3.838422   3.787076   0.000000
    44  H    2.865161   2.924845   4.220571   0.000000
    45  H    4.937239   4.964652   4.250353   2.552852   0.000000
    46  O    7.643669   7.631395   5.068469   5.927650   3.546578
    47  H    8.011922   8.175413   5.670050   6.253037   3.813968
    48  H    8.269179   8.086460   5.683377   6.388634   3.970789
    49  Mg   6.245675   6.239050   3.158868   5.183359   3.444225
                   46         47         48         49
    46  O    0.000000
    47  H    0.978163   0.000000
    48  H    0.977796   1.604960   0.000000
    49  Mg   2.018852   2.688433   2.708270   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.344653   -3.001482   -1.794791
      2          6           0        3.865359   -3.441140   -0.383531
      3          6           0        2.505931   -2.898414   -0.044638
      4          6           0        2.099868   -1.851828    0.766593
      5          7           0        1.321194   -3.374617   -0.626334
      6          6           0        0.265657   -2.635861   -0.180800
      7          7           0        0.700698   -1.684067    0.673296
      8          6           0        3.111377    3.878873   -2.085773
      9          6           0        3.171782    3.832520   -0.534290
     10          6           0        1.977610    3.153919    0.077881
     11          6           0        1.749817    1.834959    0.431458
     12          7           0        0.768113    3.807803    0.356759
     13          6           0       -0.131848    2.911145    0.852922
     14          7           0        0.431334    1.684380    0.914761
     15          6           0       -4.128430    0.046508   -3.224522
     16          6           0       -4.920364   -0.201586   -1.923264
     17          6           0       -4.040006   -0.262505   -0.703926
     18          6           0       -2.676174   -0.090248   -0.534761
     19          7           0       -4.524552   -0.532368    0.586311
     20          6           0       -3.489354   -0.520941    1.474382
     21          7           0       -2.334853   -0.253499    0.827794
     22          1           0        5.343102   -3.406571   -1.989984
     23          1           0        4.400277   -1.909397   -1.872237
     24          1           0        3.678462   -3.368471   -2.585853
     25          1           0        4.577931   -3.090264    0.370732
     26          1           0        3.860358   -4.537703   -0.319950
     27          1           0        2.714384   -1.238877    1.407476
     28          1           0        1.261754   -4.154759   -1.272213
     29          1           0       -0.758079   -2.803519   -0.476250
     30          1           0        3.067882    2.868996   -2.510064
     31          1           0        4.006439    4.373844   -2.477284
     32          1           0        2.237544    4.438589   -2.441578
     33          1           0        4.074801    3.295649   -0.222970
     34          1           0        3.266532    4.852226   -0.137663
     35          1           0        2.433565    1.005692    0.352648
     36          1           0        0.594705    4.797762    0.217127
     37          1           0       -1.139332    3.166316    1.142028
     38          1           0       -3.594368    1.004227   -3.194229
     39          1           0       -3.404520   -0.755610   -3.414386
     40          1           0       -4.815264    0.079827   -4.075909
     41          1           0       -5.483459   -1.141980   -2.011684
     42          1           0       -5.667176    0.594992   -1.792540
     43          1           0       -1.940897    0.146053   -1.287320
     44          1           0       -5.496334   -0.708100    0.820405
     45          1           0       -3.602134   -0.702338    2.531845
     46          8           0       -0.196743   -0.325655    3.448163
     47          1           0       -0.074345   -1.185307    3.898519
     48          1           0       -0.122985    0.407311    4.091129
     49         12           0       -0.384477   -0.123357    1.448263
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2039637      0.1558193      0.1182703
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.2998099418 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47607.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000078   -0.000012   -0.000121 Ang=  -0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400893163     A.U. after    7 cycles
            NFock=  7  Conv=0.67D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12314 LenP2D=   47607.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000006299   -0.000001672    0.000002238
      3        6          -0.000021906    0.000018293   -0.000011576
      4        6           0.000001155   -0.000015722    0.000003499
      5        7           0.000020630   -0.000001876    0.000000692
      6        6           0.000002238   -0.000012544    0.000012386
      7        7          -0.000003788    0.000016976   -0.000006429
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000938   -0.000002342   -0.000005724
     10        6          -0.000006796   -0.000005604    0.000014643
     11        6           0.000004295    0.000009794   -0.000017967
     12        7           0.000012657   -0.000004459   -0.000010567
     13        6           0.000010022    0.000029039   -0.000005183
     14        7          -0.000029912   -0.000040086    0.000020581
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000731   -0.000001670    0.000000188
     17        6          -0.000005352   -0.000000363    0.000008788
     18        6           0.000005450    0.000008127   -0.000000791
     19        7          -0.000003650   -0.000004116   -0.000006503
     20        6           0.000009447    0.000000933    0.000002458
     21        7          -0.000009822   -0.000006754   -0.000004050
     22        1          -0.000000917    0.000000345   -0.000000490
     23        1          -0.000000462    0.000004385    0.000000270
     24        1           0.000003707   -0.000000809    0.000002115
     25        1          -0.000004600   -0.000000844   -0.000001968
     26        1           0.000002096   -0.000004397   -0.000000594
     27        1          -0.000000899    0.000005225   -0.000001015
     28        1          -0.000000973   -0.000000212    0.000002898
     29        1           0.000003989   -0.000001206   -0.000003655
     30        1          -0.000000298   -0.000002737    0.000001344
     31        1          -0.000001303    0.000000231    0.000000411
     32        1           0.000002681    0.000001649   -0.000000008
     33        1          -0.000003415   -0.000001146   -0.000000700
     34        1          -0.000000443    0.000002781   -0.000001418
     35        1          -0.000003389   -0.000004605    0.000005161
     36        1           0.000001084    0.000003972   -0.000000151
     37        1           0.000005325   -0.000000973   -0.000002433
     38        1           0.000000461   -0.000000073    0.000000448
     39        1           0.000000056    0.000000432   -0.000000052
     40        1           0.000000480    0.000000480    0.000000508
     41        1           0.000001070    0.000000806   -0.000001713
     42        1          -0.000000707    0.000001533    0.000000455
     43        1          -0.000000659    0.000000553    0.000000291
     44        1           0.000000289   -0.000001235    0.000000987
     45        1          -0.000001453    0.000001696   -0.000000515
     46        8           0.000006770   -0.000009219    0.000023442
     47        1          -0.000005454    0.000001331   -0.000011144
     48        1           0.000000265    0.000009859   -0.000002851
     49       12           0.000007025    0.000009247   -0.000009115
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000040086 RMS     0.000007965

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000026466 RMS     0.000004074
 Search for a local minimum.
 Step number  35 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31   32   33   34   35
 DE= -4.66D-08 DEPred=-3.74D-08 R= 1.25D+00
 Trust test= 1.25D+00 RLast= 4.32D-03 DXMaxT set to 2.07D+00
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00040   0.00072   0.00193   0.00229   0.00230
     Eigenvalues ---    0.00232   0.00257   0.00467   0.00735   0.00855
     Eigenvalues ---    0.01252   0.01435   0.01474   0.01577   0.01707
     Eigenvalues ---    0.01780   0.01857   0.01873   0.01894   0.01939
     Eigenvalues ---    0.01980   0.02031   0.02204   0.02279   0.02320
     Eigenvalues ---    0.02548   0.03015   0.03600   0.03634   0.03991
     Eigenvalues ---    0.04056   0.04084   0.04184   0.04365   0.05242
     Eigenvalues ---    0.05275   0.05308   0.05344   0.05358   0.05367
     Eigenvalues ---    0.05486   0.05552   0.05559   0.05567   0.05901
     Eigenvalues ---    0.07345   0.07573   0.09398   0.09441   0.09473
     Eigenvalues ---    0.09590   0.11990   0.12184   0.12776   0.12851
     Eigenvalues ---    0.12890   0.13006   0.13857   0.15848   0.15985
     Eigenvalues ---    0.15990   0.15996   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16008   0.16015   0.16024   0.16040
     Eigenvalues ---    0.16090   0.16529   0.17759   0.18634   0.21002
     Eigenvalues ---    0.21987   0.22417   0.22762   0.22819   0.23125
     Eigenvalues ---    0.23530   0.23618   0.24016   0.24335   0.24866
     Eigenvalues ---    0.26146   0.27414   0.27695   0.28008   0.31818
     Eigenvalues ---    0.31965   0.32221   0.33709   0.33718   0.33763
     Eigenvalues ---    0.33798   0.33864   0.33940   0.34020   0.34022
     Eigenvalues ---    0.34088   0.34101   0.34116   0.34216   0.34239
     Eigenvalues ---    0.34269   0.34437   0.35745   0.36123   0.36196
     Eigenvalues ---    0.36332   0.36356   0.36677   0.39200   0.39703
     Eigenvalues ---    0.40333   0.42783   0.43079   0.43116   0.45334
     Eigenvalues ---    0.45420   0.45491   0.45545   0.45580   0.45978
     Eigenvalues ---    0.49247   0.49506   0.49744   0.50705   0.53351
     Eigenvalues ---    0.54269   0.54424   0.550351000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-1.03224505D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.81895   -0.76500   -0.28352    0.23481   -0.00524
 Iteration  1 RMS(Cart)=  0.00068311 RMS(Int)=  0.00000015
 Iteration  2 RMS(Cart)=  0.00000026 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00000   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00000   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93649   0.00000   0.00002   0.00000   0.00002   2.93651
    R2        2.06931   0.00000   0.00000   0.00000   0.00000   2.06931
    R3        2.07159   0.00000   0.00001   0.00000   0.00001   2.07161
    R4        2.07377   0.00000   0.00001   0.00000   0.00001   2.07378
    R5        2.83927   0.00000   0.00000   0.00000   0.00000   2.83928
    R6        2.06991   0.00000   0.00001   0.00000   0.00001   2.06992
    R7        2.07571   0.00000   0.00001   0.00000   0.00001   2.07572
    R8        2.61734  -0.00001  -0.00001  -0.00001  -0.00001   2.61733
    R9        2.65151   0.00002   0.00002   0.00001   0.00003   2.65154
   R10        2.66881   0.00000   0.00002   0.00000   0.00002   2.66884
   R11        2.03886   0.00000   0.00001   0.00000   0.00001   2.03887
   R12        2.57615  -0.00001  -0.00001  -0.00001  -0.00001   2.57613
   R13        1.91722   0.00000   0.00001   0.00000   0.00000   1.91723
   R14        2.55264   0.00001   0.00002   0.00000   0.00001   2.55265
   R15        2.03831   0.00000   0.00001   0.00000   0.00001   2.03832
   R16        3.87923   0.00000  -0.00004  -0.00002  -0.00006   3.87917
   R17        2.93541   0.00000   0.00002   0.00000   0.00002   2.93543
   R18        2.07162   0.00000   0.00001   0.00000   0.00001   2.07162
   R19        2.06958   0.00000   0.00000   0.00000   0.00000   2.06959
   R20        2.07308   0.00000   0.00001   0.00000   0.00001   2.07308
   R21        2.84170   0.00000  -0.00001   0.00000  -0.00001   2.84169
   R22        2.07060   0.00000   0.00001   0.00000   0.00001   2.07061
   R23        2.07534   0.00000   0.00001   0.00000   0.00001   2.07535
   R24        2.61613   0.00000   0.00000   0.00001   0.00000   2.61614
   R25        2.65116   0.00002   0.00003   0.00000   0.00003   2.65119
   R26        2.66890  -0.00001  -0.00001  -0.00002  -0.00003   2.66887
   R27        2.03653   0.00001   0.00001   0.00000   0.00002   2.03655
   R28        2.57731  -0.00001  -0.00001  -0.00001  -0.00002   2.57730
   R29        1.91748   0.00000   0.00001   0.00000   0.00001   1.91749
   R30        2.55354   0.00003   0.00005   0.00001   0.00006   2.55360
   R31        2.03856   0.00001   0.00002   0.00000   0.00001   2.03857
   R32        3.88112  -0.00001  -0.00008   0.00001  -0.00007   3.88105
   R33        2.91654   0.00000   0.00000   0.00000   0.00000   2.91654
   R34        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R35        2.07310   0.00000   0.00000   0.00000   0.00000   2.07309
   R36        2.06811   0.00000   0.00000   0.00000   0.00000   2.06812
   R37        2.84435   0.00000   0.00000   0.00000   0.00000   2.84435
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07814   0.00000   0.00000   0.00000   0.00000   2.07815
   R40        2.61734   0.00000   0.00000   0.00000  -0.00001   2.61733
   R41        2.65392   0.00000   0.00001   0.00000   0.00001   2.65393
   R42        2.67228   0.00000   0.00001   0.00000   0.00002   2.67230
   R43        2.03777   0.00000   0.00000   0.00000   0.00000   2.03777
   R44        2.57754   0.00000  -0.00001   0.00000  -0.00001   2.57753
   R45        1.91790   0.00000   0.00000   0.00000   0.00000   1.91790
   R46        2.55111   0.00000   0.00001   0.00000   0.00001   2.55112
   R47        2.03867   0.00000   0.00000   0.00000   0.00000   2.03868
   R48        3.87550   0.00000  -0.00003  -0.00001  -0.00004   3.87546
   R49        1.84846   0.00000   0.00002   0.00000   0.00001   1.84848
   R50        1.84777   0.00001   0.00002   0.00000   0.00002   1.84779
   R51        3.81508  -0.00001  -0.00034   0.00004  -0.00030   3.81478
    A1        1.91607   0.00000  -0.00001   0.00000   0.00000   1.91607
    A2        1.94086   0.00000   0.00000   0.00000  -0.00001   1.94085
    A3        1.95283   0.00000  -0.00001   0.00000  -0.00001   1.95283
    A4        1.88565   0.00000   0.00000   0.00000   0.00000   1.88564
    A5        1.87687   0.00000   0.00002   0.00000   0.00002   1.87689
    A6        1.88918   0.00000   0.00000   0.00000   0.00000   1.88918
    A7        1.96245   0.00000   0.00000   0.00000   0.00000   1.96246
    A8        1.91144   0.00000  -0.00001   0.00000  -0.00001   1.91144
    A9        1.91392   0.00000   0.00000   0.00000   0.00000   1.91392
   A10        1.89397   0.00000   0.00002   0.00001   0.00003   1.89400
   A11        1.92137   0.00000  -0.00001  -0.00001  -0.00002   1.92135
   A12        1.85761   0.00000   0.00000   0.00000  -0.00001   1.85760
   A13        2.30545   0.00001   0.00001   0.00003   0.00004   2.30549
   A14        2.15061  -0.00001  -0.00001  -0.00002  -0.00003   2.15058
   A15        1.82526   0.00000   0.00000  -0.00001  -0.00001   1.82525
   A16        1.91934   0.00000   0.00000   0.00000   0.00001   1.91934
   A17        2.22713   0.00000   0.00000   0.00000   0.00001   2.22714
   A18        2.13653   0.00000   0.00000  -0.00001  -0.00001   2.13652
   A19        1.91173   0.00000   0.00000   0.00001   0.00001   1.91174
   A20        2.18263   0.00000   0.00001  -0.00001  -0.00001   2.18262
   A21        2.18879   0.00000  -0.00001   0.00001   0.00000   2.18879
   A22        1.91677   0.00000   0.00001  -0.00001   0.00000   1.91677
   A23        2.16655   0.00000   0.00001   0.00001   0.00002   2.16656
   A24        2.19986   0.00000  -0.00001   0.00000  -0.00002   2.19985
   A25        1.85162   0.00000  -0.00001   0.00000   0.00000   1.85161
   A26        2.20074   0.00000  -0.00009  -0.00004  -0.00014   2.20060
   A27        2.21950   0.00000   0.00011   0.00004   0.00015   2.21965
   A28        1.93973   0.00000   0.00000   0.00000   0.00000   1.93973
   A29        1.91640   0.00000   0.00000   0.00000   0.00000   1.91639
   A30        1.94996   0.00000   0.00000   0.00000   0.00000   1.94996
   A31        1.88642   0.00000   0.00000   0.00000   0.00000   1.88642
   A32        1.88902   0.00000   0.00001   0.00000   0.00001   1.88903
   A33        1.88017   0.00000   0.00000   0.00000   0.00000   1.88017
   A34        1.97055   0.00000  -0.00002  -0.00001  -0.00003   1.97052
   A35        1.90758   0.00000   0.00000   0.00000   0.00001   1.90759
   A36        1.91385   0.00000   0.00001   0.00000   0.00001   1.91386
   A37        1.89409   0.00000  -0.00001   0.00001  -0.00001   1.89408
   A38        1.91824   0.00000   0.00002  -0.00001   0.00002   1.91826
   A39        1.85587   0.00000   0.00000   0.00000   0.00000   1.85587
   A40        2.29772  -0.00001  -0.00002   0.00000  -0.00002   2.29771
   A41        2.15943   0.00000   0.00003  -0.00001   0.00002   2.15944
   A42        1.82495   0.00000  -0.00001   0.00001   0.00000   1.82495
   A43        1.92047   0.00000   0.00001  -0.00001   0.00001   1.92048
   A44        2.22691   0.00000  -0.00005   0.00001  -0.00004   2.22687
   A45        2.13564   0.00000   0.00003   0.00000   0.00003   2.13567
   A46        1.91216   0.00000   0.00000   0.00000   0.00000   1.91216
   A47        2.18304   0.00000   0.00001   0.00000   0.00001   2.18305
   A48        2.18795   0.00000  -0.00001   0.00001   0.00000   2.18794
   A49        1.91611  -0.00001   0.00000   0.00000   0.00000   1.91611
   A50        2.16307   0.00000   0.00003   0.00000   0.00003   2.16310
   A51        2.20399   0.00000  -0.00003   0.00000  -0.00003   2.20396
   A52        1.85108   0.00000  -0.00001   0.00001   0.00000   1.85108
   A53        2.15743   0.00001   0.00019   0.00010   0.00029   2.15772
   A54        2.27237  -0.00002  -0.00018  -0.00010  -0.00028   2.27209
   A55        1.94644   0.00000   0.00000   0.00000   0.00000   1.94644
   A56        1.94656   0.00000   0.00000   0.00000   0.00000   1.94656
   A57        1.91641   0.00000   0.00000   0.00000   0.00000   1.91641
   A58        1.89850   0.00000   0.00000   0.00000   0.00000   1.89849
   A59        1.87595   0.00000  -0.00001   0.00000  -0.00001   1.87594
   A60        1.87733   0.00000   0.00000   0.00001   0.00001   1.87734
   A61        1.97078   0.00000   0.00000   0.00000   0.00000   1.97079
   A62        1.90967   0.00000   0.00001   0.00001   0.00002   1.90969
   A63        1.90948   0.00000   0.00000  -0.00001  -0.00001   1.90947
   A64        1.90713   0.00000   0.00000   0.00001   0.00000   1.90713
   A65        1.90733   0.00000   0.00000  -0.00001  -0.00001   1.90732
   A66        1.85591   0.00000   0.00000   0.00000   0.00000   1.85590
   A67        2.30480   0.00001   0.00001   0.00000   0.00001   2.30481
   A68        2.15344  -0.00001  -0.00001   0.00000  -0.00001   2.15342
   A69        1.82495   0.00000   0.00000   0.00000   0.00000   1.82495
   A70        1.91878   0.00000   0.00001   0.00000   0.00000   1.91878
   A71        2.23120   0.00000   0.00000   0.00000   0.00000   2.23120
   A72        2.13313   0.00000   0.00000   0.00000   0.00000   2.13313
   A73        1.91208   0.00000   0.00000   0.00000   0.00000   1.91209
   A74        2.18406   0.00000   0.00000   0.00000   0.00000   2.18405
   A75        2.18704   0.00000   0.00000   0.00000   0.00000   2.18704
   A76        1.91651   0.00000   0.00001   0.00000   0.00000   1.91651
   A77        2.16211   0.00000  -0.00001   0.00001   0.00000   2.16211
   A78        2.20457   0.00000   0.00000   0.00000  -0.00001   2.20456
   A79        1.85246   0.00000  -0.00001   0.00001  -0.00001   1.85245
   A80        2.11033   0.00000  -0.00010  -0.00004  -0.00014   2.11019
   A81        2.31988   0.00000   0.00011   0.00004   0.00015   2.32003
   A82        1.92474   0.00000  -0.00008   0.00001  -0.00007   1.92467
   A83        2.16011   0.00002   0.00014   0.00009   0.00023   2.16034
   A84        2.19357  -0.00001  -0.00003  -0.00011  -0.00014   2.19343
   A85        1.94029  -0.00001   0.00000   0.00001   0.00001   1.94030
   A86        1.91801   0.00000   0.00002  -0.00003  -0.00002   1.91799
   A87        1.82206   0.00001   0.00009   0.00013   0.00022   1.82228
   A88        1.93374   0.00001  -0.00011  -0.00003  -0.00014   1.93360
   A89        1.88450  -0.00001  -0.00027  -0.00017  -0.00043   1.88407
   A90        1.96252   0.00000   0.00028   0.00010   0.00038   1.96290
    D1        3.12599   0.00000   0.00002   0.00003   0.00004   3.12603
    D2        1.01892   0.00000   0.00000   0.00001   0.00001   1.01893
    D3       -1.01345   0.00000   0.00000   0.00001   0.00002  -1.01343
    D4        1.04020   0.00000   0.00002   0.00003   0.00005   1.04025
    D5       -1.06687   0.00000   0.00001   0.00001   0.00002  -1.06685
    D6       -3.09923   0.00000   0.00001   0.00002   0.00003  -3.09921
    D7       -1.07476   0.00000   0.00003   0.00003   0.00006  -1.07470
    D8        3.10135   0.00000   0.00001   0.00001   0.00003   3.10138
    D9        1.06899   0.00000   0.00002   0.00002   0.00004   1.06902
   D10       -1.79530   0.00000   0.00038   0.00013   0.00051  -1.79479
   D11        1.26987   0.00000   0.00040   0.00015   0.00055   1.27042
   D12        0.32178   0.00000   0.00039   0.00014   0.00053   0.32231
   D13       -2.89623   0.00000   0.00040   0.00016   0.00056  -2.89566
   D14        2.34832   0.00000   0.00039   0.00014   0.00052   2.34885
   D15       -0.86968   0.00000   0.00040   0.00016   0.00056  -0.86912
   D16        3.06623   0.00000  -0.00001   0.00001   0.00001   3.06623
   D17       -0.09588   0.00000   0.00011   0.00001   0.00012  -0.09576
   D18       -0.00933   0.00000  -0.00002  -0.00001  -0.00002  -0.00935
   D19        3.11175   0.00000   0.00010  -0.00001   0.00009   3.11184
   D20       -3.07843   0.00000  -0.00004   0.00000  -0.00004  -3.07847
   D21        0.07237   0.00000   0.00001  -0.00003  -0.00002   0.07235
   D22        0.00459   0.00000  -0.00004   0.00003  -0.00001   0.00458
   D23       -3.12779   0.00000   0.00002  -0.00001   0.00001  -3.12778
   D24        0.01071   0.00000   0.00006  -0.00001   0.00005   0.01076
   D25       -2.97858   0.00000  -0.00001  -0.00002  -0.00004  -2.97861
   D26       -3.11163   0.00000  -0.00005  -0.00001  -0.00006  -3.11169
   D27        0.18227   0.00000  -0.00013  -0.00002  -0.00014   0.18213
   D28        0.00201   0.00000   0.00008  -0.00003   0.00004   0.00205
   D29       -3.13720   0.00000   0.00004   0.00000   0.00004  -3.13716
   D30        3.13435   0.00000   0.00002   0.00000   0.00002   3.13437
   D31       -0.00485   0.00000  -0.00002   0.00003   0.00001  -0.00484
   D32       -0.00764   0.00000  -0.00008   0.00003  -0.00006  -0.00770
   D33        2.97949   0.00000  -0.00003   0.00003   0.00000   2.97949
   D34        3.13151   0.00000  -0.00004  -0.00001  -0.00005   3.13146
   D35       -0.16455   0.00000   0.00001  -0.00001   0.00000  -0.16455
   D36        0.87230   0.00000   0.00009   0.00014   0.00023   0.87252
   D37        3.01952   0.00000  -0.00004   0.00008   0.00005   3.01957
   D38       -1.15528   0.00000   0.00036   0.00026   0.00061  -1.15467
   D39       -2.08533   0.00000   0.00002   0.00013   0.00015  -2.08518
   D40        0.06190   0.00000  -0.00011   0.00008  -0.00003   0.06186
   D41        2.17028   0.00000   0.00028   0.00025   0.00053   2.17081
   D42       -1.04663   0.00000   0.00005  -0.00003   0.00002  -1.04661
   D43        1.06324   0.00000   0.00002  -0.00002   0.00000   1.06324
   D44        3.09126   0.00000   0.00003  -0.00002   0.00001   3.09127
   D45       -3.13288   0.00000   0.00005  -0.00003   0.00003  -3.13285
   D46       -1.02301   0.00000   0.00002  -0.00002   0.00001  -1.02301
   D47        1.00501   0.00000   0.00003  -0.00001   0.00002   1.00502
   D48        1.06536   0.00000   0.00006  -0.00003   0.00003   1.06539
   D49       -3.10796   0.00000   0.00003  -0.00002   0.00001  -3.10796
   D50       -1.07994   0.00000   0.00004  -0.00002   0.00002  -1.07992
   D51        1.59765   0.00000   0.00061  -0.00025   0.00036   1.59801
   D52       -1.48588   0.00000   0.00059  -0.00024   0.00035  -1.48553
   D53       -0.51988   0.00000   0.00063  -0.00025   0.00038  -0.51950
   D54        2.67978   0.00000   0.00061  -0.00025   0.00036   2.68014
   D55       -2.54268   0.00000   0.00062  -0.00026   0.00037  -2.54231
   D56        0.65697   0.00000   0.00060  -0.00025   0.00035   0.65733
   D57       -3.09105   0.00000   0.00007  -0.00001   0.00006  -3.09098
   D58        0.03130   0.00000  -0.00010   0.00000  -0.00010   0.03120
   D59        0.00066   0.00000   0.00009  -0.00002   0.00008   0.00074
   D60        3.12301   0.00000  -0.00008  -0.00001  -0.00009   3.12292
   D61        3.09671   0.00000  -0.00002   0.00000  -0.00002   3.09668
   D62       -0.05317   0.00000  -0.00003   0.00001  -0.00002  -0.05319
   D63       -0.00007   0.00000  -0.00003   0.00000  -0.00003  -0.00010
   D64        3.13324   0.00000  -0.00004   0.00001  -0.00003   3.13321
   D65       -0.00101   0.00000  -0.00012   0.00003  -0.00009  -0.00110
   D66        3.07443   0.00000  -0.00010   0.00008  -0.00002   3.07441
   D67       -3.12455   0.00000   0.00004   0.00002   0.00006  -3.12448
   D68       -0.04911   0.00000   0.00006   0.00007   0.00013  -0.04898
   D69       -0.00057   0.00000  -0.00004   0.00002  -0.00002  -0.00059
   D70       -3.13785   0.00000  -0.00003   0.00003   0.00000  -3.13785
   D71       -3.13385   0.00000  -0.00003   0.00001  -0.00003  -3.13387
   D72        0.01205   0.00000  -0.00002   0.00002   0.00000   0.01205
   D73        0.00095   0.00000   0.00010  -0.00003   0.00007   0.00102
   D74       -3.06851   0.00000   0.00006  -0.00010  -0.00004  -3.06854
   D75        3.13811   0.00000   0.00009  -0.00004   0.00005   3.13815
   D76        0.06865   0.00000   0.00005  -0.00011  -0.00006   0.06859
   D77       -0.30156   0.00000  -0.00081  -0.00018  -0.00099  -0.30255
   D78       -2.43973   0.00000  -0.00075  -0.00013  -0.00088  -2.44060
   D79        1.68725   0.00000  -0.00085  -0.00012  -0.00097   1.68628
   D80        2.75676   0.00000  -0.00077  -0.00011  -0.00088   2.75588
   D81        0.61860   0.00000  -0.00072  -0.00005  -0.00077   0.61783
   D82       -1.53761   0.00000  -0.00082  -0.00005  -0.00086  -1.53847
   D83       -1.06566   0.00000  -0.00001  -0.00002  -0.00003  -1.06569
   D84        3.08938   0.00000  -0.00002  -0.00003  -0.00004   3.08934
   D85        1.06261   0.00000  -0.00002  -0.00003  -0.00005   1.06256
   D86        1.06082   0.00000  -0.00001  -0.00002  -0.00003   1.06079
   D87       -1.06732   0.00000  -0.00001  -0.00003  -0.00004  -1.06736
   D88       -3.09410   0.00000  -0.00001  -0.00003  -0.00004  -3.09414
   D89        3.14007   0.00000  -0.00001  -0.00001  -0.00002   3.14005
   D90        1.01193   0.00000  -0.00001  -0.00002  -0.00003   1.01190
   D91       -1.01485   0.00000  -0.00001  -0.00002  -0.00003  -1.01488
   D92        0.04743   0.00000   0.00014   0.00028   0.00042   0.04784
   D93       -3.09474   0.00000   0.00019   0.00018   0.00037  -3.09437
   D94        2.17700   0.00000   0.00015   0.00029   0.00044   2.17744
   D95       -0.96517   0.00000   0.00020   0.00019   0.00039  -0.96478
   D96       -2.08204   0.00000   0.00014   0.00029   0.00043  -2.08161
   D97        1.05897   0.00000   0.00020   0.00019   0.00039   1.05936
   D98       -3.14036   0.00000  -0.00004   0.00003  -0.00001  -3.14037
   D99        0.01450   0.00000  -0.00001  -0.00007  -0.00008   0.01442
   D100       0.00173   0.00000  -0.00008   0.00011   0.00003   0.00176
   D101      -3.12660   0.00000  -0.00006   0.00002  -0.00004  -3.12664
   D102       3.14056   0.00000   0.00001   0.00003   0.00005   3.14061
   D103      -0.00169   0.00000   0.00001   0.00003   0.00004  -0.00165
   D104      -0.00147   0.00000   0.00006  -0.00005   0.00001  -0.00146
   D105       3.13946   0.00000   0.00005  -0.00005   0.00000   3.13947
   D106      -0.00138   0.00000   0.00008  -0.00014  -0.00006  -0.00144
   D107       3.10989   0.00000  -0.00001  -0.00013  -0.00015   3.10975
   D108       3.12784   0.00000   0.00006  -0.00005   0.00001   3.12785
   D109      -0.04408   0.00000  -0.00004  -0.00004  -0.00008  -0.04416
   D110       0.00067   0.00000  -0.00001  -0.00004  -0.00005   0.00062
   D111      -3.14030   0.00000  -0.00003  -0.00002  -0.00004  -3.14034
   D112      -3.14026   0.00000   0.00000  -0.00004  -0.00004  -3.14030
   D113       0.00195   0.00000  -0.00002  -0.00002  -0.00004   0.00192
   D114       0.00042   0.00000  -0.00005   0.00011   0.00007   0.00048
   D115      -3.10565   0.00000   0.00007   0.00011   0.00018  -3.10547
   D116       3.14137   0.00000  -0.00003   0.00009   0.00006   3.14143
   D117       0.03530   0.00000   0.00009   0.00008   0.00017   0.03548
   D118      -1.15860   0.00000  -0.00009  -0.00016  -0.00026  -1.15886
   D119       0.99247   0.00000  -0.00016  -0.00019  -0.00035   0.99212
   D120       3.10313  -0.00001  -0.00039  -0.00036  -0.00075   3.10238
   D121       1.94321   0.00000  -0.00022  -0.00016  -0.00038   1.94283
   D122      -2.18890   0.00000  -0.00028  -0.00019  -0.00047  -2.18937
   D123      -0.07825  -0.00001  -0.00051  -0.00035  -0.00087  -0.07911
   D124      -0.52023   0.00000  -0.00034   0.00000  -0.00035  -0.52058
   D125      -2.58629   0.00000  -0.00026   0.00000  -0.00026  -2.58656
   D126       1.55822   0.00000  -0.00012   0.00009  -0.00003   1.55819
   D127       2.50630   0.00000  -0.00004  -0.00011  -0.00015   2.50615
   D128       0.44024   0.00000   0.00004  -0.00011  -0.00007   0.44017
   D129      -1.69843   0.00000   0.00018  -0.00002   0.00016  -1.69827
         Item               Value     Threshold  Converged?
 Maximum Force            0.000026     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.003261     0.001800     NO 
 RMS     Displacement     0.000683     0.001200     YES
 Predicted change in Energy=-2.552538D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.232226   -3.172736    1.621064
      3          6           0       -1.975502   -2.679316    0.961801
      4          6           0       -1.747539   -1.686303    0.023576
      5          7           0       -0.696626   -3.150820    1.294893
      6          6           0        0.242241   -2.460529    0.587485
      7          7           0       -0.360577   -1.545414   -0.202355
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.447123    4.082080    1.205293
     10          6           0       -1.424404    3.345165    0.385365
     11          6           0       -1.294425    2.004638    0.064968
     12          7           0       -0.298842    3.955619   -0.187975
     13          6           0        0.460039    3.013804   -0.818181
     14          7           0       -0.116304    1.798717   -0.686190
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.709490   -0.054428    1.008148
     17          6           0        4.581310   -0.159908    0.017387
     18          6           0        3.215621    0.033966    0.142381
     19          7           0        4.766562   -0.508585   -1.330369
     20          6           0        3.561194   -0.520751   -1.968614
     21          7           0        2.580537   -0.193455   -1.100471
     22          1           0       -4.319108   -3.019890    3.508116
     23          1           0       -3.410388   -1.552497    3.101519
     24          1           0       -2.563752   -2.987345    3.720883
     25          1           0       -4.089956   -2.846593    1.022959
     26          1           0       -3.252436   -4.270971    1.620253
     27          1           0       -2.481882   -1.094184   -0.500079
     28          1           0       -0.504285   -3.897034    1.954808
     29          1           0        1.304139   -2.635447    0.659746
     30          1           0       -1.920968    3.221583    3.161210
     31          1           0       -2.827562    4.743645    3.250420
     32          1           0       -1.109362    4.766076    2.824082
     33          1           0       -3.402223    3.550326    1.130295
     34          1           0       -2.615976    5.081434    0.782350
     35          1           0       -1.953080    1.196565    0.338130
     36          1           0       -0.088160    4.947286   -0.145474
     37          1           0        1.381949    3.230262   -1.334867
     38          1           0        4.708785    1.246002    2.469340
     39          1           0        4.554294   -0.495105    2.824600
     40          1           0        6.084615    0.342351    3.111946
     41          1           0        6.268673   -1.001165    1.023546
     42          1           0        6.417101    0.717312    0.671905
     43          1           0        2.666895    0.326313    1.023432
     44          1           0        5.660915   -0.718407   -1.761820
     45          1           0        3.436112   -0.760333   -3.013033
     46          8           0       -0.084289   -0.354494   -3.178384
     47          1           0       -0.312049   -1.233429   -3.542276
     48          1           0       -0.290615    0.345509   -3.829175
     49         12           0        0.542786   -0.052440   -1.283479
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553933   0.000000
     3  C    2.540595   1.502480   0.000000
     4  C    3.594464   2.639270   1.385030   0.000000
     5  N    3.263065   2.556587   1.403137   2.205782   0.000000
     6  C    4.402076   3.694245   2.259727   2.208312   1.363231
     7  N    4.594011   3.770862   2.291064   1.412288   2.220813
     8  C    6.996065   7.553493   7.104268   6.481093   7.612929
     9  C    7.047896   7.309008   6.782197   5.929597   7.442252
    10  C    6.855591   6.875915   6.077035   5.054798   6.599600
    11  C    5.922909   5.742970   4.817426   3.718881   5.333744
    12  N    7.986334   7.917753   6.939419   5.828788   7.270392
    13  C    7.873957   7.606314   6.442966   5.260510   6.618576
    14  N    6.678816   6.304580   5.121061   3.912807   5.362777
    15  C    9.117429   9.172426   7.924456   7.636794   6.939238
    16  C    9.679772   9.489667   8.121040   7.696731   7.120968
    17  C    8.887907   8.526444   7.087391   6.510318   6.199531
    18  C    7.704323   7.351474   5.914483   5.254178   5.174632
    19  N    9.509334   8.932483   7.444565   6.756751   6.612097
    20  C    8.843695   8.128307   6.625839   5.788780   5.974678
    21  N    7.684091   7.076092   5.584797   4.714267   5.022307
    22  H    1.095034   2.183034   3.477384   4.531384   4.247101
    23  H    1.096246   2.201967   2.811941   3.500958   3.630845
    24  H    1.097397   2.211440   2.837861   4.003623   3.065666
    25  H    2.179869   1.095354   2.121942   2.798564   3.417776
    26  H    2.183973   1.098422   2.144175   3.390369   2.809407
    27  H    4.002025   3.063110   2.214984   1.078925   3.261719
    28  H    3.333233   2.842121   2.152529   3.187894   1.014554
    29  H    5.274305   4.668128   3.293813   3.258577   2.161499
    30  H    6.049949   6.706620   6.297696   5.827708   6.752012
    31  H    7.414760   8.092443   7.814354   7.274834   8.407588
    32  H    7.759430   8.305331   7.723480   7.062811   8.073785
    33  H    6.496643   6.743094   6.393149   5.602240   7.228603
    34  H    8.099166   8.319527   7.789201   6.865289   8.468566
    35  H    4.932030   4.730003   3.925802   2.907254   4.625346
    36  H    8.884323   8.884850   7.934303   6.840074   8.247678
    37  H    8.759346   8.427723   7.174278   5.984285   7.207934
    38  H    9.001590   9.127128   7.896866   7.500953   7.066104
    39  H    8.229121   8.321545   7.132955   6.998414   6.079884
    40  H    9.929897  10.068867   8.872378   8.660029   7.841502
    41  H   10.005125   9.764212   8.413467   8.107343   7.294521
    42  H   10.638176  10.447148   9.058527   8.535751   8.121310
    43  H    7.048089   6.884775   5.530773   4.953540   4.845350
    44  H   10.437486   9.826271   8.341351   7.681774   7.461800
    45  H    9.335685   8.471202   6.983363   6.078539   6.430566
    46  O    7.434088   6.394271   5.111029   3.846123   5.310801
    47  H    7.432302   6.240867   5.014416   3.870532   5.217518
    48  H    8.137048   7.122937   5.911164   4.592883   6.216530
    49  Mg   6.415810   5.694149   4.275925   3.102175   4.217120
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350804   0.000000
     8  C    7.360547   6.661512   0.000000
     9  C    7.100711   6.164725   1.553362   0.000000
    10  C    6.043562   5.039336   2.547999   1.503756   0.000000
    11  C    4.751009   3.680543   3.516922   2.635303   1.384400
    12  N    6.485450   5.501398   3.385373   2.563650   1.402948
    13  C    5.656117   4.673235   4.482170   3.699629   2.260409
    14  N    4.460042   3.387768   4.582748   3.771495   2.291475
    15  C    5.980552   6.442463   8.270343   8.652112   7.605076
    16  C    5.988079   6.366637   9.010286   9.147672   7.927013
    17  C    4.944228   5.137135   8.378816   8.294845   6.963444
    18  C    3.906611   3.924598   7.187245   7.041568   5.705516
    19  N    5.287507   5.351166   9.214741   8.918578   7.491541
    20  C    4.616474   4.421526   8.695334   8.207291   6.733700
    21  N    3.668303   3.359249   7.431748   6.991003   5.546990
    22  H    5.445077   5.622422   7.620273   7.697096   7.657990
    23  H    4.526211   4.496329   5.933912   6.022625   5.942114
    24  H    4.239023   4.724927   7.286232   7.504570   7.247378
    25  H    4.371111   4.135545   7.534365   7.123107   6.771230
    26  H    4.069039   4.371889   8.632738   8.402035   7.929198
    27  H    3.235821   2.189105   6.209115   5.450066   4.648665
    28  H    2.119062   3.194390   8.284505   8.246373   7.467210
    29  H    1.078631   2.168564   7.888510   7.713285   6.579358
    30  H    6.602267   6.039258   1.096256   2.200661   2.822617
    31  H    8.271338   7.586825   1.095178   2.182875   3.483265
    32  H    7.684596   7.039524   1.097029   2.208604   2.839996
    33  H    7.050329   6.082280   2.176799   1.095720   2.123389
    34  H    8.067750   7.069058   2.183277   1.098226   2.142912
    35  H    4.272698   3.216619   3.829086   3.053236   2.213190
    36  H    7.451316   6.498661   3.532627   2.852693   2.152702
    37  H    6.113875   5.208268   5.384549   4.673307   3.293633
    38  H    6.101620   6.374040   7.379531   7.800524   6.809218
    39  H    5.240361   5.866990   8.105777   8.520131   7.512815
    40  H    6.954306   7.489242   9.012421   9.508494   8.534431
    41  H    6.215929   6.763579   9.954277  10.091457   8.858967
    42  H    6.945121   7.198693   9.377038   9.496349   8.275079
    43  H    3.719608   3.764505   6.332151   6.347601   5.124385
    44  H    6.157617   6.274890  10.177676   9.878700   8.445399
    45  H    5.104430   4.788644   9.348228   8.709517   7.213102
    46  O    4.327098   3.217356   7.696258   6.669543   5.308832
    47  H    4.343724   3.354812   8.461407   7.439933   6.134103
    48  H    5.259722   4.090759   7.787348   6.630111   5.295825
    49  Mg   3.064266   2.052770   6.382074   5.676953   4.265981
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204880   0.000000
    13  C    2.208283   1.363846   0.000000
    14  N    1.412307   2.221208   1.351307   0.000000
    15  C    7.149778   7.136305   6.386145   6.371779   0.000000
    16  C    7.360989   7.321969   6.348721   6.343878   1.543366
    17  C    6.261931   6.387144   5.268348   5.137976   2.541007
    18  C    4.922403   5.276357   4.170773   3.860388   3.059857
    19  N    6.708115   6.847809   5.587101   5.438840   3.874844
    20  C    5.838671   6.173203   4.840841   4.533049   4.775998
    21  N    4.604909   5.132084   3.855219   3.378362   4.441669
    22  H    6.800724   8.858970   8.829641   7.646877  10.156649
    23  H    5.133337   7.130346   7.155094   6.035591   8.854250
    24  H    6.316392   8.283341   8.109267   6.951164   8.544854
    25  H    5.680421   7.880926   7.644378   6.347441   9.928059
    26  H    6.755442   8.925816   8.532080   7.210834   9.657431
    27  H    3.366308   5.510316   5.062772   3.741587   8.362149
    28  H    6.247044   8.142352   7.508601   6.290229   7.107598
    29  H    5.351325   6.835959   5.900069   4.846752   5.199629
    30  H    3.385296   3.793039   4.641974   4.481501   7.763396
    31  H    4.472111   4.340273   5.509463   5.614305   9.244579
    32  H    3.908004   3.222773   4.335845   4.702488   7.773335
    33  H    2.822567   3.396038   4.359069   4.143069   9.319790
    34  H    3.424589   2.752835   4.037160   4.379635   9.343308
    35  H    1.077695   3.259704   3.234588   2.187593   7.535773
    36  H    3.187246   1.014690   2.119294   3.194785   7.529684
    37  H    3.259550   2.160223   1.078766   2.171373   6.140345
    38  H    6.511149   6.283285   5.655507   5.791748   1.096980
    39  H    6.933384   7.241373   6.507322   6.277082   1.097034
    40  H    8.154600   8.043240   7.363316   7.416079   1.094400
    41  H    8.194765   8.316834   7.297408   7.178472   2.172470
    42  H    7.841761   7.505326   6.555976   6.760121   2.172353
    43  H    4.407662   4.840967   3.935017   3.582872   2.923739
    44  H    7.689531   7.735775   6.470623   6.392898   4.336110
    45  H    6.284674   6.646129   5.283795   4.958083   5.828683
    46  O    4.189185   5.250301   4.148769   3.293688   7.753915
    47  H    4.945943   6.178813   5.104489   4.170067   8.288513
    48  H    4.350252   5.127505   4.092599   3.467068   8.348062
    49  Mg   3.070052   4.239458   3.102451   2.053761   5.989920
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505166   0.000000
    18  C    2.641354   1.385033   0.000000
    19  N    2.562037   1.404400   2.206529   0.000000
    20  C    3.700507   2.261646   2.209849   1.363971   0.000000
    21  N    3.775706   2.292122   1.414119   2.220555   1.349994
    22  H   10.752514   9.979084   8.799223  10.595611   9.916623
    23  H    9.476211   8.678617   7.428146   9.359160   8.681803
    24  H    9.187353   8.530075   7.438759   9.240827   8.716044
    25  H   10.189482   9.133471   7.902182   9.457396   8.538100
    26  H    9.923206   8.990973   7.909004   9.336276   8.565610
    27  H    8.393712   7.143480   5.843544   7.319306   6.245333
    28  H    7.367007   6.601742   5.707483   7.075013   6.581843
    29  H    5.117632   4.157014   3.323732   4.524652   4.058882
    30  H    8.578566   7.974818   6.757128   8.877583   8.388937
    31  H   10.046419   9.454560   8.268073  10.307291   9.786132
    32  H    8.545854   8.032845   6.949091   8.922331   8.528456
    33  H    9.799616   8.873624   7.558877   9.447681   8.640954
    34  H    9.784756   8.936317   7.739123   9.498092   8.781214
    35  H    7.792874   6.681403   5.301455   7.130569   6.219121
    36  H    7.743431   6.921987   5.927777   7.398569   6.822100
    37  H    5.916631   4.853633   3.970003   5.043273   4.384158
    38  H    2.197182   2.829294   3.018826   4.185654   4.912618
    39  H    2.197310   2.827284   3.044054   4.160410   4.895081
    40  H    2.173504   3.476851   4.140598   4.711212   5.738005
    41  H    1.099651   2.137116   3.342017   2.835470   4.063775
    42  H    1.099708   2.137298   3.316148   2.869879   4.081832
    43  H    3.066363   2.216647   1.078341   3.262826   3.235681
    44  H    2.848852   2.154773   3.189281   1.014911   2.119118
    45  H    4.672948   3.294758   3.261312   2.159822   1.078821
    46  O    7.154367   5.658500   4.697636   5.193232   3.844571
    47  H    7.639066   6.145617   5.256181   5.586611   4.241030
    48  H    7.717572   6.227932   5.306977   5.705134   4.364462
    49  Mg   5.652114   4.244229   3.030609   4.248594   3.130418
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.765438   0.000000
    23  H    7.442774   1.773227   0.000000
    24  H    7.583863   1.768503   1.777412   0.000000
    25  H    7.486225   2.501708   2.541044   3.102886   0.000000
    26  H    7.619190   2.503401   3.099871   2.556292   1.757001
    27  H    5.176858   4.811378   3.747490   4.626800   2.824267
    28  H    5.706782   4.211296   3.906050   2.861460   3.850819
    29  H    3.269691   6.315212   5.418652   4.945196   5.410431
    30  H    7.077285   6.695326   5.001377   6.267152   6.789652
    31  H    8.517790   7.909714   6.324813   7.749783   8.010426
    32  H    7.322187   8.449357   6.730235   7.939461   8.371422
    33  H    7.401732   7.047158   5.470338   7.082042   6.434677
    34  H    7.640237   8.715613   7.072389   8.587369   8.067473
    35  H    4.955342   5.781469   4.161419   5.414891   4.624106
    36  H    5.870365   9.732703   7.989201   9.167095   8.838786
    37  H    3.635023   9.747867   8.094615   8.932401   8.510537
    38  H    4.398298  10.038911   8.611168   8.507489   9.811177
    39  H    4.403737   9.250892   8.039336   7.594812   9.137750
    40  H    5.505462  10.940706   9.682233   9.287191  10.865317
    41  H    4.331996  11.061168   9.914946   9.446283  10.521730
    42  H    4.323198  11.716525  10.374709  10.182164  11.100582
    43  H    2.188283   8.134799   6.691915   6.753979   7.464741
    44  H    3.194008  11.518242  10.326486  10.141659  10.361644
    45  H    2.170541  10.381445   9.213567   9.289971   8.791098
    46  O    3.383039   8.351485   7.206617   7.789707   6.317216
    47  H    3.925686   8.303974   7.337678   7.803836   6.141356
    48  H    3.997477   9.021668   7.833896   8.560283   6.940296
    49  Mg   2.050806   7.443329   6.091466   6.580873   5.881262
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.896349   0.000000
    28  H    2.793580   4.218214   0.000000
    29  H    4.935574   4.249075   2.557183   0.000000
    30  H    7.764388   5.687311   7.357792   7.138867   0.000000
    31  H    9.170674   6.947372   9.040882   8.844972   1.773850
    32  H    9.365372   6.875791   8.727613   8.080339   1.777025
    33  H    7.838060   5.007656   8.033744   7.786851   2.535115
    34  H    9.411411   6.308793   9.297677   8.656361   3.098558
    35  H    5.764210   2.495948   5.536914   5.039566   3.474408
    36  H    9.904882   6.508072   9.099799   7.751433   4.155887
    37  H    9.299395   5.858915   8.073301   6.196053   5.578893
    38  H    9.723116   8.124014   7.341094   5.471004   6.952354
    39  H    8.755151   7.805137   6.157832   4.453220   7.473693
    40  H   10.520856   9.407190   7.919909   6.142761   8.507747
    41  H   10.084603   8.882696   7.424707   5.239258   9.458933
    42  H   10.921643   9.156799   8.416866   6.114207   9.054910
    43  H    7.518623   5.554169   5.362882   3.280456   5.831052
    44  H   10.173837   8.248535   7.869352   5.340461   9.861272
    45  H    8.861636   6.438093   7.074254   4.642270   9.092592
    46  O    6.957217   3.670002   6.251052   4.675652   7.506809
    47  H    6.672649   3.739322   6.111439   4.715369   8.208074
    48  H    7.731788   4.237599   7.176301   5.619587   7.732745
    49  Mg   6.374275   3.293563   5.134566   3.320800   6.045210
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770446   0.000000
    33  H    2.499835   3.099060   0.000000
    34  H    2.500048   2.556953   1.756002   0.000000
    35  H    4.672036   4.430939   2.875366   3.965976   0.000000
    36  H    4.367824   3.145465   3.816031   2.696054   4.216598
    37  H    6.405869   5.085490   5.391453   4.888031   4.249383
    38  H    8.345066   6.809376   8.537646   8.438519   6.994637
    39  H    9.061878   7.730268   9.085282   9.310283   7.168696
    40  H    9.940697   8.450179  10.208729  10.177732   8.545658
    41  H   10.986505   9.536163  10.688952  10.770013   8.537976
    42  H   10.407876   8.813172  10.230113  10.032659   8.390532
    43  H    7.393331   6.100324   6.873127   7.111823   4.750910
    44  H   11.269907   9.846152  10.427218  10.421991   8.127105
    45  H   10.428721   9.234416   9.083599   9.228160   6.641019
    46  O    8.651364   7.956168   6.694851   7.186527   4.273645
    47  H    9.391163   8.784092   7.366574   7.992995   4.863682
    48  H    8.712082   8.029794   6.674527   7.007314   4.566675
    49  Mg   7.410662   6.543679   5.862535   6.371977   3.227844
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554221   0.000000
    38  H    6.599048   5.429283   0.000000
    39  H    7.745537   6.422095   1.783685   0.000000
    40  H    8.361780   7.087260   1.767042   1.767988   0.000000
    41  H    8.784076   6.880927   3.094079   2.537516   2.490045
    42  H    7.802513   5.974514   2.535474   3.094204   2.490972
    43  H    5.505457   3.955449   2.665669   2.735181   4.005366
    44  H    8.231920   5.838136   4.761110   4.723318   5.005830
    45  H    7.295224   4.791729   5.975072   5.949675   6.763568
    46  O    6.107981   4.289392   7.578386   7.587625   8.837942
    47  H    7.056176   5.259926   8.215587   8.047579   9.363710
    48  H    5.898050   4.164234   8.091736   8.273604   9.424582
    49  Mg   5.166275   3.388652   5.755445   5.758860   7.084313
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760354   0.000000
    43  H    3.838620   3.786885   0.000000
    44  H    2.864889   2.925086   4.220572   0.000000
    45  H    4.937142   4.964726   4.250358   2.552849   0.000000
    46  O    7.644248   7.631617   5.068310   5.928444   3.547572
    47  H    8.012901   8.175951   5.670325   6.253924   3.814791
    48  H    8.269625   8.086497   5.682872   6.389569   3.972086
    49  Mg   6.245657   6.238881   3.158660   5.183394   3.444387
                   46         47         48         49
    46  O    0.000000
    47  H    0.978171   0.000000
    48  H    0.977806   1.604935   0.000000
    49  Mg   2.018694   2.688427   2.708042   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.345132   -3.000597   -1.794897
      2          6           0        3.865606   -3.440987   -0.383933
      3          6           0        2.506140   -2.898407   -0.044958
      4          6           0        2.099959   -1.851925    0.766337
      5          7           0        1.321429   -3.374744   -0.626641
      6          6           0        0.265809   -2.636171   -0.181024
      7          7           0        0.700756   -1.684327    0.673077
      8          6           0        3.111136    3.879659   -2.085159
      9          6           0        3.171040    3.833404   -0.533642
     10          6           0        1.976957    3.154293    0.078121
     11          6           0        1.749785    1.835306    0.431998
     12          7           0        0.766909    3.807538    0.356182
     13          6           0       -0.132764    2.910486    0.852129
     14          7           0        0.431133    1.684048    0.914584
     15          6           0       -4.128272    0.046655   -3.224296
     16          6           0       -4.920226   -0.201544   -1.923072
     17          6           0       -4.039873   -0.262723   -0.703744
     18          6           0       -2.676090   -0.090210   -0.534471
     19          7           0       -4.524400   -0.533148    0.586389
     20          6           0       -3.489244   -0.521778    1.474499
     21          7           0       -2.334768   -0.253896    0.828041
     22          1           0        5.343583   -3.405649   -1.990162
     23          1           0        4.400844   -1.908468   -1.871738
     24          1           0        3.679011   -3.367106   -2.586247
     25          1           0        4.578098   -3.090550    0.370620
     26          1           0        3.860543   -4.537589   -0.320934
     27          1           0        2.714419   -1.238867    1.407177
     28          1           0        1.262074   -4.154870   -1.272551
     29          1           0       -0.757928   -2.803967   -0.476410
     30          1           0        3.068218    2.869738   -2.509416
     31          1           0        4.006123    4.374991   -2.476388
     32          1           0        2.237183    4.438992   -2.441285
     33          1           0        4.074186    3.296934   -0.221985
     34          1           0        3.265208    4.853172   -0.137023
     35          1           0        2.434088    1.006435    0.353711
     36          1           0        0.592972    4.797355    0.216175
     37          1           0       -1.140565    3.165103    1.140647
     38          1           0       -3.594138    1.004331   -3.193884
     39          1           0       -3.404422   -0.755491   -3.414263
     40          1           0       -4.815103    0.080146   -4.075679
     41          1           0       -5.483431   -1.141860   -2.011614
     42          1           0       -5.666946    0.595103   -1.792233
     43          1           0       -1.940834    0.146488   -1.286928
     44          1           0       -5.496150   -0.709189    0.820386
     45          1           0       -3.602023   -0.703528    2.531903
     46          8           0       -0.195732   -0.325186    3.448040
     47          1           0       -0.073208   -1.184561    3.898906
     48          1           0       -0.121767    0.408148    4.090578
     49         12           0       -0.384346   -0.123734    1.448298
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2039629      0.1558306      0.1182707
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.3128185274 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12315 LenP2D=   47608.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000037   -0.000011   -0.000062 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400893195     A.U. after    7 cycles
            NFock=  7  Conv=0.54D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12315 LenP2D=   47608.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002130   -0.000001818    0.000003055
      3        6          -0.000010874    0.000008113   -0.000006684
      4        6           0.000006795   -0.000004999    0.000005517
      5        7           0.000010056   -0.000004110    0.000000025
      6        6           0.000004292    0.000001201    0.000006997
      7        7          -0.000013668    0.000003597   -0.000008046
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001345    0.000000200   -0.000000679
     10        6          -0.000004042   -0.000001873    0.000003331
     11        6           0.000006427    0.000004733   -0.000002434
     12        7           0.000002717   -0.000000812   -0.000004885
     13        6           0.000007445    0.000005905   -0.000001276
     14        7          -0.000017084   -0.000010855    0.000006716
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000665   -0.000000475   -0.000001043
     17        6          -0.000002212   -0.000000393    0.000003753
     18        6           0.000001711    0.000001515   -0.000000031
     19        7           0.000000376    0.000000335   -0.000003107
     20        6           0.000001198   -0.000003904    0.000002341
     21        7          -0.000001008    0.000002006   -0.000003597
     22        1          -0.000000281    0.000000053    0.000000054
     23        1          -0.000000016   -0.000000021   -0.000000172
     24        1           0.000000385    0.000000019   -0.000000007
     25        1          -0.000000627   -0.000000965   -0.000000095
     26        1           0.000001098   -0.000000327   -0.000000137
     27        1           0.000000485    0.000001016   -0.000001244
     28        1          -0.000001732    0.000000557    0.000001056
     29        1           0.000000275   -0.000000403   -0.000002111
     30        1          -0.000000134    0.000000002    0.000000089
     31        1          -0.000000173    0.000000066    0.000000182
     32        1           0.000000286    0.000000148   -0.000000018
     33        1          -0.000000428    0.000000247   -0.000000181
     34        1           0.000000090    0.000000490   -0.000000029
     35        1           0.000000154   -0.000001899   -0.000000163
     36        1          -0.000000849    0.000000414    0.000000338
     37        1           0.000000883   -0.000000483    0.000000780
     38        1           0.000000111   -0.000000037    0.000000000
     39        1          -0.000000031    0.000000209   -0.000000172
     40        1           0.000000111    0.000000190    0.000000103
     41        1           0.000000472    0.000000509   -0.000000566
     42        1          -0.000000363    0.000000666    0.000000384
     43        1          -0.000000527   -0.000000646   -0.000000087
     44        1           0.000000048   -0.000000312    0.000000523
     45        1          -0.000001471    0.000000230    0.000000105
     46        8          -0.000001779   -0.000018887   -0.000011218
     47        1          -0.000002062    0.000004062   -0.000003757
     48        1           0.000002200    0.000009161    0.000005481
     49       12           0.000008554    0.000008185    0.000010614
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000018887 RMS     0.000004104

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000016481 RMS     0.000002230
 Search for a local minimum.
 Step number  36 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31   32   33   34   35
                                                     36
 DE= -3.21D-08 DEPred=-2.55D-08 R= 1.26D+00
 Trust test= 1.26D+00 RLast= 3.51D-03 DXMaxT set to 2.07D+00
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00039   0.00072   0.00186   0.00229   0.00230
     Eigenvalues ---    0.00232   0.00261   0.00391   0.00694   0.00814
     Eigenvalues ---    0.01268   0.01437   0.01468   0.01541   0.01686
     Eigenvalues ---    0.01783   0.01853   0.01869   0.01897   0.01935
     Eigenvalues ---    0.01981   0.02030   0.02201   0.02275   0.02311
     Eigenvalues ---    0.02549   0.03033   0.03627   0.03671   0.04013
     Eigenvalues ---    0.04050   0.04121   0.04221   0.04374   0.05198
     Eigenvalues ---    0.05291   0.05308   0.05347   0.05357   0.05368
     Eigenvalues ---    0.05522   0.05548   0.05561   0.05588   0.05682
     Eigenvalues ---    0.07438   0.07988   0.09400   0.09441   0.09474
     Eigenvalues ---    0.09568   0.11724   0.12110   0.12640   0.12836
     Eigenvalues ---    0.12889   0.12934   0.14116   0.15567   0.15985
     Eigenvalues ---    0.15987   0.15996   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16008   0.16016   0.16025   0.16039
     Eigenvalues ---    0.16080   0.16485   0.17993   0.18892   0.21151
     Eigenvalues ---    0.21893   0.22411   0.22761   0.22824   0.22994
     Eigenvalues ---    0.23531   0.23685   0.23919   0.24112   0.24661
     Eigenvalues ---    0.26218   0.27416   0.27722   0.28015   0.31818
     Eigenvalues ---    0.31948   0.32207   0.33709   0.33718   0.33769
     Eigenvalues ---    0.33799   0.33870   0.33942   0.34020   0.34022
     Eigenvalues ---    0.34088   0.34111   0.34116   0.34215   0.34239
     Eigenvalues ---    0.34271   0.34478   0.35742   0.36101   0.36195
     Eigenvalues ---    0.36332   0.36356   0.36619   0.39010   0.39518
     Eigenvalues ---    0.40418   0.42714   0.42946   0.43134   0.45166
     Eigenvalues ---    0.45420   0.45475   0.45536   0.45579   0.46296
     Eigenvalues ---    0.48787   0.49488   0.49671   0.50860   0.53168
     Eigenvalues ---    0.53993   0.54360   0.551681000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-3.54014053D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.54485   -0.58314   -0.12056    0.16053   -0.00169
 Iteration  1 RMS(Cart)=  0.00040749 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00000   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00000   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93651   0.00000   0.00001   0.00000   0.00001   2.93652
    R2        2.06931   0.00000   0.00000   0.00000   0.00000   2.06932
    R3        2.07161   0.00000   0.00001   0.00000   0.00000   2.07161
    R4        2.07378   0.00000   0.00001   0.00000   0.00000   2.07378
    R5        2.83928   0.00000   0.00000   0.00000   0.00000   2.83928
    R6        2.06992   0.00000   0.00001   0.00000   0.00000   2.06992
    R7        2.07572   0.00000   0.00001   0.00000   0.00000   2.07572
    R8        2.61733   0.00000  -0.00001   0.00000  -0.00001   2.61732
    R9        2.65154   0.00001   0.00003   0.00000   0.00003   2.65157
   R10        2.66884   0.00000   0.00001  -0.00001   0.00000   2.66884
   R11        2.03887   0.00000   0.00001   0.00000   0.00000   2.03888
   R12        2.57613   0.00000  -0.00001   0.00000  -0.00001   2.57612
   R13        1.91723   0.00000   0.00000   0.00000   0.00000   1.91723
   R14        2.55265   0.00000   0.00001   0.00000   0.00001   2.55266
   R15        2.03832   0.00000   0.00001   0.00000   0.00000   2.03832
   R16        3.87917   0.00000  -0.00003  -0.00001  -0.00004   3.87913
   R17        2.93543   0.00000   0.00001   0.00000   0.00001   2.93544
   R18        2.07162   0.00000   0.00000   0.00000   0.00000   2.07163
   R19        2.06959   0.00000   0.00000   0.00000   0.00000   2.06959
   R20        2.07308   0.00000   0.00000   0.00000   0.00000   2.07309
   R21        2.84169   0.00000  -0.00001   0.00000  -0.00001   2.84168
   R22        2.07061   0.00000   0.00001   0.00000   0.00000   2.07061
   R23        2.07535   0.00000   0.00000   0.00000   0.00000   2.07535
   R24        2.61614   0.00000   0.00000   0.00000   0.00000   2.61614
   R25        2.65119   0.00000   0.00002   0.00000   0.00002   2.65121
   R26        2.66887  -0.00001  -0.00002   0.00000  -0.00002   2.66885
   R27        2.03655   0.00000   0.00001   0.00000   0.00001   2.03656
   R28        2.57730   0.00000  -0.00002   0.00000  -0.00001   2.57728
   R29        1.91749   0.00000   0.00001   0.00000   0.00000   1.91749
   R30        2.55360   0.00001   0.00004   0.00000   0.00003   2.55363
   R31        2.03857   0.00000   0.00001   0.00000   0.00001   2.03858
   R32        3.88105   0.00000  -0.00007   0.00002  -0.00005   3.88100
   R33        2.91654   0.00000   0.00000   0.00000   0.00000   2.91654
   R34        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R35        2.07309   0.00000   0.00000   0.00000   0.00000   2.07309
   R36        2.06812   0.00000   0.00000   0.00000   0.00000   2.06812
   R37        2.84435   0.00000   0.00000   0.00000   0.00000   2.84435
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07815   0.00000   0.00000   0.00000   0.00000   2.07815
   R40        2.61733   0.00000  -0.00001   0.00000   0.00000   2.61733
   R41        2.65393   0.00000   0.00001   0.00000   0.00001   2.65394
   R42        2.67230   0.00000   0.00001   0.00000   0.00001   2.67231
   R43        2.03777   0.00000   0.00000   0.00000   0.00000   2.03777
   R44        2.57753   0.00000  -0.00001   0.00000  -0.00001   2.57753
   R45        1.91790   0.00000   0.00000   0.00000   0.00000   1.91790
   R46        2.55112   0.00000   0.00000   0.00000   0.00000   2.55112
   R47        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R48        3.87546   0.00000  -0.00002   0.00000  -0.00002   3.87544
   R49        1.84848   0.00000   0.00001  -0.00001   0.00000   1.84848
   R50        1.84779   0.00000   0.00001   0.00000   0.00001   1.84779
   R51        3.81478   0.00001  -0.00010   0.00008  -0.00002   3.81476
    A1        1.91607   0.00000   0.00000   0.00000   0.00000   1.91607
    A2        1.94085   0.00000   0.00000   0.00000  -0.00001   1.94085
    A3        1.95283   0.00000   0.00000   0.00000  -0.00001   1.95282
    A4        1.88564   0.00000   0.00000   0.00000   0.00000   1.88564
    A5        1.87689   0.00000   0.00001   0.00000   0.00001   1.87690
    A6        1.88918   0.00000   0.00000   0.00000   0.00000   1.88918
    A7        1.96246   0.00000   0.00001  -0.00001   0.00000   1.96246
    A8        1.91144   0.00000   0.00000   0.00000   0.00000   1.91143
    A9        1.91392   0.00000   0.00000   0.00000   0.00000   1.91393
   A10        1.89400   0.00000   0.00002   0.00001   0.00003   1.89402
   A11        1.92135   0.00000  -0.00002   0.00000  -0.00002   1.92132
   A12        1.85760   0.00000   0.00000   0.00000   0.00000   1.85760
   A13        2.30549   0.00001   0.00005   0.00000   0.00005   2.30554
   A14        2.15058   0.00000  -0.00004  -0.00001  -0.00005   2.15053
   A15        1.82525   0.00000  -0.00001   0.00000  -0.00001   1.82525
   A16        1.91934   0.00000   0.00001   0.00000   0.00001   1.91935
   A17        2.22714   0.00000   0.00001   0.00000   0.00001   2.22715
   A18        2.13652   0.00000  -0.00001   0.00000  -0.00002   2.13650
   A19        1.91174   0.00000   0.00000   0.00000   0.00000   1.91173
   A20        2.18262   0.00000  -0.00001   0.00000  -0.00001   2.18261
   A21        2.18879   0.00000   0.00001   0.00001   0.00002   2.18881
   A22        1.91677   0.00000   0.00000   0.00000   0.00000   1.91677
   A23        2.16656   0.00000   0.00001   0.00000   0.00001   2.16658
   A24        2.19985   0.00000  -0.00001   0.00000  -0.00002   2.19983
   A25        1.85161   0.00000   0.00000   0.00000   0.00000   1.85161
   A26        2.20060   0.00001   0.00001   0.00001   0.00002   2.20062
   A27        2.21965  -0.00001   0.00000  -0.00002  -0.00002   2.21963
   A28        1.93973   0.00000   0.00000   0.00000   0.00000   1.93973
   A29        1.91639   0.00000   0.00000   0.00000   0.00000   1.91639
   A30        1.94996   0.00000   0.00000   0.00000   0.00000   1.94996
   A31        1.88642   0.00000   0.00000   0.00000   0.00000   1.88642
   A32        1.88903   0.00000   0.00001   0.00000   0.00000   1.88903
   A33        1.88017   0.00000   0.00001  -0.00001   0.00000   1.88017
   A34        1.97052   0.00000  -0.00002   0.00001  -0.00001   1.97052
   A35        1.90759   0.00000   0.00000   0.00000   0.00000   1.90759
   A36        1.91386   0.00000   0.00000   0.00000   0.00000   1.91386
   A37        1.89408   0.00000   0.00001  -0.00001   0.00000   1.89408
   A38        1.91826   0.00000   0.00000   0.00000   0.00001   1.91827
   A39        1.85587   0.00000   0.00000   0.00000   0.00000   1.85587
   A40        2.29771   0.00000   0.00000   0.00001   0.00001   2.29771
   A41        2.15944   0.00000   0.00000   0.00000   0.00000   2.15945
   A42        1.82495   0.00000   0.00000   0.00000  -0.00001   1.82495
   A43        1.92048   0.00000   0.00000   0.00000   0.00001   1.92048
   A44        2.22687   0.00000  -0.00002   0.00001  -0.00001   2.22686
   A45        2.13567   0.00000   0.00001  -0.00001   0.00000   2.13567
   A46        1.91216   0.00000   0.00000   0.00000   0.00000   1.91216
   A47        2.18305   0.00000   0.00000   0.00000  -0.00001   2.18304
   A48        2.18794   0.00000   0.00000   0.00000   0.00000   2.18795
   A49        1.91611   0.00000  -0.00001   0.00000  -0.00001   1.91610
   A50        2.16310   0.00000   0.00002   0.00000   0.00002   2.16312
   A51        2.20396   0.00000  -0.00001   0.00000  -0.00001   2.20395
   A52        1.85108   0.00000   0.00000   0.00000   0.00000   1.85108
   A53        2.15772   0.00001   0.00012   0.00005   0.00016   2.15789
   A54        2.27209  -0.00001  -0.00011  -0.00005  -0.00016   2.27193
   A55        1.94644   0.00000   0.00000   0.00000   0.00000   1.94644
   A56        1.94656   0.00000   0.00000   0.00000   0.00000   1.94656
   A57        1.91641   0.00000   0.00000   0.00000   0.00000   1.91641
   A58        1.89849   0.00000   0.00000   0.00000   0.00000   1.89849
   A59        1.87594   0.00000  -0.00001   0.00000  -0.00001   1.87593
   A60        1.87734   0.00000   0.00000   0.00000   0.00001   1.87734
   A61        1.97079   0.00000   0.00000   0.00000   0.00000   1.97079
   A62        1.90969   0.00000   0.00001   0.00000   0.00001   1.90970
   A63        1.90947   0.00000  -0.00001   0.00000  -0.00001   1.90946
   A64        1.90713   0.00000   0.00000   0.00000   0.00000   1.90714
   A65        1.90732   0.00000  -0.00001   0.00000  -0.00001   1.90732
   A66        1.85590   0.00000   0.00000   0.00000   0.00000   1.85590
   A67        2.30481   0.00000   0.00001   0.00000   0.00001   2.30483
   A68        2.15342   0.00000  -0.00001   0.00000  -0.00001   2.15341
   A69        1.82495   0.00000   0.00000   0.00000   0.00000   1.82495
   A70        1.91878   0.00000   0.00000   0.00000   0.00000   1.91878
   A71        2.23120   0.00000   0.00000   0.00000   0.00000   2.23121
   A72        2.13313   0.00000   0.00000   0.00000  -0.00001   2.13312
   A73        1.91209   0.00000   0.00000   0.00000   0.00000   1.91209
   A74        2.18405   0.00000   0.00000   0.00000   0.00000   2.18405
   A75        2.18704   0.00000   0.00000   0.00000   0.00000   2.18705
   A76        1.91651   0.00000   0.00000   0.00000   0.00001   1.91652
   A77        2.16211   0.00000   0.00001   0.00000   0.00001   2.16212
   A78        2.20456   0.00000  -0.00001   0.00000  -0.00001   2.20455
   A79        1.85245   0.00000   0.00000   0.00000   0.00000   1.85244
   A80        2.11019   0.00000  -0.00002  -0.00002  -0.00004   2.11015
   A81        2.32003   0.00000   0.00003   0.00002   0.00004   2.32007
   A82        1.92467   0.00000  -0.00004   0.00003  -0.00001   1.92466
   A83        2.16034   0.00001   0.00015   0.00008   0.00023   2.16057
   A84        2.19343  -0.00002  -0.00012  -0.00010  -0.00023   2.19321
   A85        1.94030   0.00000  -0.00001  -0.00002  -0.00004   1.94026
   A86        1.91799   0.00000  -0.00008   0.00002  -0.00006   1.91793
   A87        1.82228   0.00000   0.00014   0.00010   0.00024   1.82253
   A88        1.93360   0.00000   0.00001  -0.00001   0.00000   1.93361
   A89        1.88407   0.00000  -0.00015  -0.00008  -0.00022   1.88384
   A90        1.96290   0.00000   0.00009   0.00000   0.00009   1.96298
    D1        3.12603   0.00000   0.00004   0.00001   0.00004   3.12607
    D2        1.01893   0.00000   0.00001   0.00001   0.00001   1.01894
    D3       -1.01343   0.00000   0.00001   0.00000   0.00002  -1.01341
    D4        1.04025   0.00000   0.00004   0.00001   0.00005   1.04030
    D5       -1.06685   0.00000   0.00001   0.00001   0.00002  -1.06683
    D6       -3.09921   0.00000   0.00002   0.00000   0.00002  -3.09918
    D7       -1.07470   0.00000   0.00005   0.00001   0.00006  -1.07464
    D8        3.10138   0.00000   0.00002   0.00001   0.00003   3.10141
    D9        1.06902   0.00000   0.00002   0.00001   0.00003   1.06905
   D10       -1.79479   0.00000   0.00018   0.00026   0.00044  -1.79435
   D11        1.27042   0.00000   0.00023   0.00021   0.00044   1.27087
   D12        0.32231   0.00000   0.00019   0.00026   0.00045   0.32276
   D13       -2.89566   0.00000   0.00025   0.00021   0.00046  -2.89521
   D14        2.34885   0.00000   0.00018   0.00026   0.00045   2.34930
   D15       -0.86912   0.00000   0.00024   0.00021   0.00045  -0.86867
   D16        3.06623   0.00000   0.00004  -0.00004   0.00000   3.06624
   D17       -0.09576   0.00000   0.00010  -0.00007   0.00004  -0.09572
   D18       -0.00935   0.00000   0.00000   0.00000   0.00000  -0.00935
   D19        3.11184   0.00000   0.00006  -0.00002   0.00004   3.11188
   D20       -3.07847   0.00000  -0.00005   0.00003  -0.00002  -3.07849
   D21        0.07235   0.00000  -0.00005   0.00003  -0.00002   0.07233
   D22        0.00458   0.00000   0.00000  -0.00001  -0.00001   0.00457
   D23       -3.12778   0.00000  -0.00001   0.00000  -0.00001  -3.12779
   D24        0.01076   0.00000   0.00001   0.00000   0.00001   0.01077
   D25       -2.97861   0.00000  -0.00002   0.00007   0.00005  -2.97856
   D26       -3.11169   0.00000  -0.00005   0.00002  -0.00003  -3.11171
   D27        0.18213   0.00000  -0.00008   0.00010   0.00002   0.18215
   D28        0.00205   0.00000   0.00001   0.00001   0.00001   0.00207
   D29       -3.13716   0.00000   0.00004   0.00000   0.00005  -3.13711
   D30        3.13437   0.00000   0.00001   0.00000   0.00001   3.13439
   D31       -0.00484   0.00000   0.00005   0.00000   0.00005  -0.00479
   D32       -0.00770   0.00000  -0.00001   0.00000  -0.00001  -0.00771
   D33        2.97949   0.00000   0.00002  -0.00008  -0.00005   2.97943
   D34        3.13146   0.00000  -0.00004   0.00000  -0.00005   3.13141
   D35       -0.16455   0.00000  -0.00001  -0.00007  -0.00009  -0.16463
   D36        0.87252   0.00000   0.00016  -0.00002   0.00014   0.87266
   D37        3.01957   0.00000   0.00011  -0.00003   0.00008   3.01965
   D38       -1.15467   0.00000   0.00026   0.00003   0.00029  -1.15438
   D39       -2.08518   0.00000   0.00013   0.00006   0.00019  -2.08499
   D40        0.06186   0.00000   0.00008   0.00005   0.00013   0.06199
   D41        2.17081   0.00000   0.00023   0.00011   0.00034   2.17115
   D42       -1.04661   0.00000  -0.00001   0.00001   0.00001  -1.04660
   D43        1.06324   0.00000  -0.00001   0.00001   0.00000   1.06323
   D44        3.09127   0.00000  -0.00001   0.00000   0.00000   3.09127
   D45       -3.13285   0.00000   0.00000   0.00001   0.00001  -3.13284
   D46       -1.02301   0.00000   0.00000   0.00000   0.00000  -1.02301
   D47        1.00502   0.00000   0.00000   0.00000   0.00000   1.00502
   D48        1.06539   0.00000  -0.00001   0.00001   0.00001   1.06539
   D49       -3.10796   0.00000  -0.00001   0.00001   0.00000  -3.10795
   D50       -1.07992   0.00000   0.00000   0.00001   0.00000  -1.07992
   D51        1.59801   0.00000  -0.00013   0.00037   0.00025   1.59826
   D52       -1.48553   0.00000  -0.00014   0.00037   0.00023  -1.48531
   D53       -0.51950   0.00000  -0.00012   0.00038   0.00025  -0.51925
   D54        2.68014   0.00000  -0.00014   0.00037   0.00023   2.68037
   D55       -2.54231   0.00000  -0.00013   0.00038   0.00025  -2.54206
   D56        0.65733   0.00000  -0.00015   0.00038   0.00023   0.65756
   D57       -3.09098   0.00000   0.00001   0.00000   0.00002  -3.09097
   D58        0.03120   0.00000  -0.00008   0.00002  -0.00005   0.03115
   D59        0.00074   0.00000   0.00003   0.00001   0.00004   0.00077
   D60        3.12292   0.00000  -0.00006   0.00003  -0.00003   3.12289
   D61        3.09668   0.00000   0.00001  -0.00002  -0.00001   3.09668
   D62       -0.05319   0.00000   0.00000   0.00000   0.00001  -0.05318
   D63       -0.00010   0.00000   0.00000  -0.00003  -0.00002  -0.00013
   D64        3.13321   0.00000  -0.00001   0.00000  -0.00001   3.13320
   D65       -0.00110   0.00000  -0.00005   0.00001  -0.00003  -0.00113
   D66        3.07441   0.00000   0.00002   0.00001   0.00003   3.07444
   D67       -3.12448   0.00000   0.00004  -0.00001   0.00003  -3.12445
   D68       -0.04898   0.00000   0.00010  -0.00001   0.00009  -0.04888
   D69       -0.00059   0.00000  -0.00003   0.00003   0.00000  -0.00059
   D70       -3.13785   0.00000   0.00000   0.00002   0.00003  -3.13783
   D71       -3.13387   0.00000  -0.00002   0.00001  -0.00001  -3.13389
   D72        0.01205   0.00000   0.00001   0.00000   0.00001   0.01206
   D73        0.00102   0.00000   0.00005  -0.00003   0.00002   0.00104
   D74       -3.06854   0.00000  -0.00003  -0.00003  -0.00007  -3.06861
   D75        3.13815   0.00000   0.00001  -0.00002   0.00000   3.13815
   D76        0.06859   0.00000  -0.00007  -0.00002  -0.00009   0.06850
   D77       -0.30255   0.00000  -0.00024  -0.00013  -0.00037  -0.30292
   D78       -2.44060   0.00000  -0.00014  -0.00013  -0.00027  -2.44087
   D79        1.68628   0.00000  -0.00016  -0.00007  -0.00023   1.68605
   D80        2.75588   0.00000  -0.00016  -0.00012  -0.00028   2.75560
   D81        0.61783   0.00000  -0.00006  -0.00012  -0.00018   0.61765
   D82       -1.53847   0.00000  -0.00008  -0.00006  -0.00014  -1.53861
   D83       -1.06569   0.00000  -0.00002  -0.00001  -0.00002  -1.06571
   D84        3.08934   0.00000  -0.00003  -0.00001  -0.00004   3.08930
   D85        1.06256   0.00000  -0.00003  -0.00001  -0.00004   1.06252
   D86        1.06079   0.00000  -0.00002  -0.00001  -0.00002   1.06077
   D87       -1.06736   0.00000  -0.00003  -0.00001  -0.00004  -1.06740
   D88       -3.09414   0.00000  -0.00003  -0.00001  -0.00004  -3.09418
   D89        3.14005   0.00000  -0.00001  -0.00001  -0.00002   3.14004
   D90        1.01190   0.00000  -0.00002  -0.00001  -0.00003   1.01187
   D91       -1.01488   0.00000  -0.00002  -0.00001  -0.00003  -1.01491
   D92        0.04784   0.00000   0.00026   0.00005   0.00031   0.04816
   D93       -3.09437   0.00000   0.00022   0.00007   0.00029  -3.09408
   D94        2.17744   0.00000   0.00028   0.00005   0.00033   2.17776
   D95       -0.96478   0.00000   0.00024   0.00007   0.00030  -0.96447
   D96       -2.08161   0.00000   0.00027   0.00005   0.00033  -2.08129
   D97        1.05936   0.00000   0.00023   0.00007   0.00030   1.05966
   D98       -3.14037   0.00000  -0.00001  -0.00004  -0.00005  -3.14041
   D99        0.01442   0.00000  -0.00004  -0.00002  -0.00006   0.01436
   D100       0.00176   0.00000   0.00002  -0.00005  -0.00003   0.00173
   D101      -3.12664   0.00000   0.00000  -0.00003  -0.00003  -3.12668
   D102       3.14061   0.00000   0.00003   0.00000   0.00002   3.14063
   D103      -0.00165   0.00000   0.00004   0.00001   0.00004  -0.00161
   D104      -0.00146   0.00000  -0.00001   0.00001   0.00000  -0.00146
   D105       3.13947   0.00000   0.00000   0.00002   0.00002   3.13949
   D106      -0.00144   0.00000  -0.00003   0.00007   0.00004  -0.00140
   D107       3.10975   0.00000  -0.00003   0.00000  -0.00003   3.10971
   D108       3.12785   0.00000  -0.00001   0.00005   0.00005   3.12789
   D109      -0.04416   0.00000  -0.00001  -0.00001  -0.00002  -0.04418
   D110       0.00062   0.00000  -0.00001   0.00003   0.00002   0.00064
   D111      -3.14034   0.00000  -0.00002   0.00000  -0.00002  -3.14036
   D112      -3.14030   0.00000  -0.00002   0.00002   0.00000  -3.14030
   D113       0.00192   0.00000  -0.00003  -0.00001  -0.00004   0.00188
   D114       0.00048   0.00000   0.00002  -0.00006  -0.00004   0.00044
   D115      -3.10547   0.00000   0.00003   0.00002   0.00005  -3.10542
   D116       3.14143   0.00000   0.00003  -0.00003   0.00000   3.14143
   D117       0.03548   0.00000   0.00004   0.00005   0.00009   0.03556
   D118      -1.15886   0.00000  -0.00013  -0.00009  -0.00023  -1.15908
   D119       0.99212   0.00000  -0.00020  -0.00011  -0.00031   0.99181
   D120       3.10238   0.00000  -0.00032  -0.00022  -0.00054   3.10184
   D121       1.94283   0.00000  -0.00014  -0.00018  -0.00032   1.94251
   D122      -2.18937   0.00000  -0.00020  -0.00020  -0.00041  -2.18978
   D123      -0.07911   0.00000  -0.00032  -0.00031  -0.00063  -0.07975
   D124      -0.52058   0.00000  -0.00027  -0.00009  -0.00036  -0.52094
   D125      -2.58656   0.00000  -0.00026  -0.00007  -0.00033  -2.58689
   D126       1.55819   0.00000  -0.00023  -0.00001  -0.00023   1.55795
   D127       2.50615   0.00000  -0.00034  -0.00007  -0.00041   2.50574
   D128       0.44017   0.00000  -0.00033  -0.00006  -0.00039   0.43979
   D129      -1.69827   0.00000  -0.00030   0.00001  -0.00029  -1.69856
         Item               Value     Threshold  Converged?
 Maximum Force            0.000016     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002145     0.001800     NO 
 RMS     Displacement     0.000407     0.001200     YES
 Predicted change in Energy=-9.449789D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.231893   -3.173308    1.621302
      3          6           0       -1.975259   -2.679754    0.961966
      4          6           0       -1.747393   -1.686785    0.023677
      5          7           0       -0.696318   -3.151111    1.295090
      6          6           0        0.242469   -2.460782    0.587626
      7          7           0       -0.360448   -1.545771   -0.202270
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.447032    4.081979    1.205273
     10          6           0       -1.424301    3.344933    0.385483
     11          6           0       -1.294515    2.004408    0.064998
     12          7           0       -0.298514    3.955223   -0.187614
     13          6           0        0.460314    3.013316   -0.817735
     14          7           0       -0.116287    1.798312   -0.685922
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.709493   -0.054398    1.008143
     17          6           0        4.581298   -0.160093    0.017421
     18          6           0        3.215618    0.033871    0.142358
     19          7           0        4.766541   -0.509113   -1.330252
     20          6           0        3.561178   -0.521380   -1.968499
     21          7           0        2.580531   -0.193796   -1.100452
     22          1           0       -4.319011   -3.020050    3.508187
     23          1           0       -3.410802   -1.552494    3.101037
     24          1           0       -2.563676   -2.986754    3.721100
     25          1           0       -4.089683   -2.847728    1.022973
     26          1           0       -3.251712   -4.271553    1.620955
     27          1           0       -2.481786   -1.094744   -0.500001
     28          1           0       -0.503912   -3.897258    1.955064
     29          1           0        1.304387   -2.635604    0.659852
     30          1           0       -1.921053    3.221612    3.161299
     31          1           0       -2.827570    4.743732    3.250324
     32          1           0       -1.109339    4.766038    2.824099
     33          1           0       -3.402157    3.550269    1.130255
     34          1           0       -2.615804    5.081308    0.782232
     35          1           0       -1.953362    1.196433    0.338007
     36          1           0       -0.087660    4.946849   -0.145000
     37          1           0        1.382375    3.229620   -1.334221
     38          1           0        4.708651    1.245931    2.469331
     39          1           0        4.554414   -0.495187    2.824642
     40          1           0        6.084627    0.342496    3.111919
     41          1           0        6.268841   -1.001036    1.023545
     42          1           0        6.416959    0.717456    0.671851
     43          1           0        2.666893    0.326434    1.023339
     44          1           0        5.660886   -0.719101   -1.761640
     45          1           0        3.436084   -0.761200   -3.012861
     46          8           0       -0.084444   -0.354173   -3.178351
     47          1           0       -0.312102   -1.232914   -3.542776
     48          1           0       -0.290996    0.346209   -3.828670
     49         12           0        0.542787   -0.052759   -1.283409
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553937   0.000000
     3  C    2.540598   1.502481   0.000000
     4  C    3.594315   2.639298   1.385026   0.000000
     5  N    3.263256   2.556569   1.403153   2.205788   0.000000
     6  C    4.402174   3.694235   2.259734   2.208317   1.363224
     7  N    4.593950   3.770873   2.291064   1.412287   2.220813
     8  C    6.996065   7.553966   7.104655   6.481495   7.613229
     9  C    7.047817   7.309464   6.782536   5.929949   7.442490
    10  C    6.855371   6.876198   6.077232   5.055045   6.599692
    11  C    5.922681   5.743192   4.817607   3.719101   5.333886
    12  N    7.985986   7.917881   6.939447   5.828906   7.270257
    13  C    7.873520   7.606287   6.442856   5.260504   6.618307
    14  N    6.678403   6.304545   5.120975   3.912792   5.362614
    15  C    9.117429   9.172313   7.924367   7.636753   6.939086
    16  C    9.679785   9.489570   8.120963   7.696688   7.120842
    17  C    8.887833   8.526303   7.087262   6.510235   6.199343
    18  C    7.704297   7.351440   5.914451   5.254163   5.174567
    19  N    9.509144   8.932219   7.444314   6.756580   6.611762
    20  C    8.843466   8.128050   6.625582   5.788598   5.974343
    21  N    7.683967   7.075995   5.584691   4.714193   5.022158
    22  H    1.095034   2.183037   3.477387   4.531294   4.247221
    23  H    1.096249   2.201968   2.811961   3.500729   3.631177
    24  H    1.097399   2.211440   2.837834   4.003395   3.065871
    25  H    2.179871   1.095356   2.121963   2.798697   3.417750
    26  H    2.183981   1.098424   2.144161   3.390472   2.809203
    27  H    4.001759   3.063170   2.214988   1.078927   3.261731
    28  H    3.333553   2.842073   2.152538   3.187897   1.014555
    29  H    5.274478   4.668120   3.293827   3.258579   2.161503
    30  H    6.049958   6.707077   6.298105   5.828138   6.752356
    31  H    7.414845   8.093004   7.814804   7.275272   8.407956
    32  H    7.759400   8.305731   7.723805   7.063172   8.074013
    33  H    6.496600   6.743634   6.393555   5.602633   7.228916
    34  H    8.099095   8.319993   7.789524   6.865612   8.468776
    35  H    4.931913   4.730341   3.926147   2.907607   4.625723
    36  H    8.883964   8.884986   7.934323   6.840196   8.247502
    37  H    8.758822   8.427578   7.174042   5.984177   7.207494
    38  H    9.001440   9.126941   7.896696   7.500837   7.065869
    39  H    8.229214   8.321474   7.132918   6.998434   6.079774
    40  H    9.929952  10.068781   8.872319   8.660009   7.841388
    41  H   10.005309   9.764221   8.413505   8.107404   7.294518
    42  H   10.638103  10.447002   9.058395   8.535640   8.121142
    43  H    7.048165   6.884869   5.530868   4.953614   4.845446
    44  H   10.437249   9.825932   8.341037   7.681561   7.461388
    45  H    9.335377   8.470870   6.983031   6.078298   6.430152
    46  O    7.434090   6.394577   5.111333   3.846328   5.311207
    47  H    7.432824   6.241635   5.015191   3.871130   5.218433
    48  H    8.136732   7.123066   5.911293   4.592901   6.216787
    49  Mg   6.415634   5.694153   4.275905   3.102167   4.217086
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350811   0.000000
     8  C    7.360807   6.661816   0.000000
     9  C    7.100889   6.164947   1.553367   0.000000
    10  C    6.043618   5.039467   2.547996   1.503752   0.000000
    11  C    4.751145   3.680718   3.517024   2.635303   1.384400
    12  N    6.485274   5.501362   3.385264   2.563656   1.402958
    13  C    5.655816   4.673085   4.482103   3.699630   2.260415
    14  N    4.459878   3.387687   4.582770   3.771488   2.291472
    15  C    5.980434   6.442417   8.270343   8.651990   7.604861
    16  C    5.987977   6.366591   9.010276   9.147534   7.926801
    17  C    4.944061   5.137044   8.378893   8.294793   6.963325
    18  C    3.906555   3.924575   7.187306   7.041490   5.705357
    19  N    5.287201   5.350983   9.214945   8.918669   7.491592
    20  C    4.616155   4.421323   8.695604   8.207456   6.733841
    21  N    3.668156   3.359155   7.431937   6.991067   5.547007
    22  H    5.445142   5.622385   7.620404   7.697177   7.657914
    23  H    4.526435   4.496280   5.933971   6.022462   5.941818
    24  H    4.239075   4.724773   7.285673   7.503997   7.246708
    25  H    4.371133   4.135639   7.535350   7.124070   6.771979
    26  H    4.068902   4.371893   8.633121   8.402488   7.929482
    27  H    3.235824   2.189097   6.209546   5.450471   4.648989
    28  H    2.119065   3.194395   8.284770   8.246583   7.467264
    29  H    1.078633   2.168563   7.888725   7.713401   6.579350
    30  H    6.602593   6.039621   1.096257   2.200665   2.822610
    31  H    8.271647   7.587157   1.095179   2.182879   3.483262
    32  H    7.684798   7.039792   1.097031   2.208610   2.839997
    33  H    7.050566   6.082536   2.176804   1.095722   2.123384
    34  H    8.067882   7.069233   2.183285   1.098228   2.142915
    35  H    4.273080   3.216980   3.829258   3.053233   2.213190
    36  H    7.451089   6.498601   3.532432   2.852697   2.152710
    37  H    6.113391   5.207984   5.384453   4.673318   3.293647
    38  H    6.101419   6.373917   7.379438   7.800309   6.808916
    39  H    5.240293   5.867008   8.105923   8.520156   7.512726
    40  H    6.954224   7.489218   9.012368   9.508325   8.534171
    41  H    6.215950   6.763640   9.954351  10.091408   8.858838
    42  H    6.944971   7.198579   9.376868   9.496047   8.274721
    43  H    3.719711   3.764580   6.332100   6.347397   5.124068
    44  H    6.157251   6.274670  10.177911   9.878830   8.445496
    45  H    5.104043   4.788385   9.348568   8.709770   7.213350
    46  O    4.327500   3.217630   7.696002   6.669139   5.308438
    47  H    4.344586   3.355473   8.461434   7.439757   6.133913
    48  H    5.259986   4.090866   7.786491   6.629106   5.294886
    49  Mg   3.064235   2.052749   6.382244   5.677025   4.266023
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204883   0.000000
    13  C    2.208289   1.363840   0.000000
    14  N    1.412295   2.221211   1.351325   0.000000
    15  C    7.149794   7.135715   6.385504   6.371537   0.000000
    16  C    7.361001   7.321409   6.348116   6.343667   1.543366
    17  C    6.261989   6.386738   5.267876   5.137835   2.541009
    18  C    4.922428   5.275889   4.170201   3.860168   3.059882
    19  N    6.708272   6.847678   5.586929   5.438877   3.874841
    20  C    5.838876   6.173228   4.840836   4.533181   4.776002
    21  N    4.605036   5.131913   3.854973   3.378337   4.441693
    22  H    6.800611   8.858769   8.829330   7.646571  10.156619
    23  H    5.133006   7.129972   7.154644   6.035129   8.854617
    24  H    6.315817   8.282515   8.108414   6.950425   8.544592
    25  H    5.681012   7.881537   7.644771   6.347746   9.928159
    26  H    6.755687   8.925925   8.532038   7.210814   9.657010
    27  H    3.366539   5.510575   5.062911   3.741648   8.362126
    28  H    6.247164   8.142156   7.508274   6.290038   7.107411
    29  H    5.351435   6.835678   5.899663   4.846549   5.199494
    30  H    3.385442   3.792894   4.641876   4.481526   7.763494
    31  H    4.472187   4.340195   5.509412   5.614320   9.244620
    32  H    3.908135   3.222619   4.335757   4.702530   7.773295
    33  H    2.822519   3.396081   4.359090   4.143041   9.319715
    34  H    3.424550   2.752908   4.037200   4.379626   9.343119
    35  H    1.077699   3.259711   3.234600   2.187586   7.536060
    36  H    3.187250   1.014692   2.119292   3.194793   7.528898
    37  H    3.259555   2.160230   1.078769   2.171387   6.139373
    38  H    6.511076   6.282620   5.654805   5.791440   1.096981
    39  H    6.933511   7.240907   6.506778   6.276914   1.097034
    40  H    8.154594   8.042586   7.362632   7.415816   1.094401
    41  H    8.194868   8.316342   7.296871   7.178335   2.172475
    42  H    7.841642   7.504625   6.555262   6.759816   2.172348
    43  H    4.407580   4.840264   3.934194   3.582470   2.923787
    44  H    7.689715   7.735716   6.470537   6.392987   4.336092
    45  H    6.284932   6.646343   5.284010   4.958336   5.828685
    46  O    4.188853   5.249879   4.148404   3.293389   7.753971
    47  H    4.945849   6.178516   5.104209   4.169927   8.288815
    48  H    4.349405   5.126629   4.091902   3.466409   8.347940
    49  Mg   3.070149   4.239395   3.102334   2.053737   5.989893
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505167   0.000000
    18  C    2.641361   1.385031   0.000000
    19  N    2.562034   1.404405   2.206530   0.000000
    20  C    3.700503   2.261647   2.209849   1.363968   0.000000
    21  N    3.775713   2.292126   1.414124   2.220557   1.349995
    22  H   10.752498   9.978993   8.799198  10.595403   9.916392
    23  H    9.476512   8.678774   7.428309   9.359161   8.681699
    24  H    9.187175   8.529824   7.438536   9.240506   8.715701
    25  H   10.189542   9.133478   7.902312   9.457246   8.537944
    26  H    9.922859   8.990632   7.908811   9.335843   8.565247
    27  H    8.393681   7.143420   5.843528   7.319189   6.245210
    28  H    7.366861   6.601532   5.707415   7.074638   6.581478
    29  H    5.117509   4.156804   3.323659   4.524267   4.058482
    30  H    8.578669   7.974990   6.757299   8.877853   8.389260
    31  H   10.046436   9.454655   8.268154  10.307502   9.786400
    32  H    8.545804   8.032904   6.949128   8.922545   8.528746
    33  H    9.799526   8.873598   7.558832   9.447767   8.641102
    34  H    9.784533   8.936190   7.738962   9.498127   8.781329
    35  H    7.793139   6.681670   5.301716   7.130854   6.219406
    36  H    7.742686   6.921445   5.927189   7.398352   6.822075
    37  H    5.915690   4.852854   3.969115   5.042888   4.384004
    38  H    2.197182   2.829308   3.018781   4.185733   4.912678
    39  H    2.197310   2.827278   3.044162   4.160329   4.895038
    40  H    2.173505   3.476854   4.140622   4.711207   5.738006
    41  H    1.099651   2.137118   3.342109   2.835358   4.063721
    42  H    1.099708   2.137294   3.316057   2.869978   4.081868
    43  H    3.066379   2.216647   1.078341   3.262829   3.235680
    44  H    2.848840   2.154775   3.189281   1.014911   2.119117
    45  H    4.672946   3.294761   3.261311   2.159823   1.078821
    46  O    7.154460   5.658602   4.697670   5.193412   3.844771
    47  H    7.639330   6.145836   5.256403   5.586749   4.241100
    48  H    7.717584   6.228001   5.306879   5.705466   4.364882
    49  Mg   5.652085   4.244202   3.030568   4.248594   3.130438
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.765327   0.000000
    23  H    7.442757   1.773229   0.000000
    24  H    7.583591   1.768514   1.777415   0.000000
    25  H    7.486257   2.501715   2.541035   3.102888   0.000000
    26  H    7.619004   2.503404   3.099877   2.556308   1.757002
    27  H    5.176804   4.811213   3.747009   4.626456   2.824488
    28  H    5.706628   4.211492   3.906556   2.861910   3.850722
    29  H    3.269501   6.315332   5.418996   4.945347   5.410439
    30  H    7.077556   6.695437   5.001506   6.266590   6.790602
    31  H    8.517981   7.909944   6.324943   7.749303   8.011510
    32  H    7.322376   8.449446   6.730324   7.938859   8.372331
    33  H    7.401800   7.047289   5.470123   7.081540   6.435726
    34  H    7.640230   8.715719   7.072213   8.586809   8.068450
    35  H    4.955612   5.781442   4.161137   5.414505   4.624747
    36  H    5.870125   9.732503   7.988835   9.166213   8.839445
    37  H    3.634557   9.747466   8.094113   8.931455   8.510813
    38  H    4.398302  10.038750   8.611373   8.507014   9.811253
    39  H    4.403795   9.250938   8.039836   7.594653   9.137881
    40  H    5.505485  10.940724   9.682679   9.286988  10.865441
    41  H    4.332047  11.061306   9.915420   9.446334  10.521848
    42  H    4.323150  11.716434  10.374898  10.181891  11.100602
    43  H    2.188284   8.134881   6.692202   6.753812   7.465027
    44  H    3.194011  11.517977  10.326456  10.141307  10.361406
    45  H    2.170536  10.381136   9.213345   9.289588   8.790832
    46  O    3.383117   8.351542   7.206340   7.789704   6.317505
    47  H    3.925817   8.304533   7.337869   7.804450   6.141971
    48  H    3.997555   9.021423   7.833204   8.559950   6.940439
    49  Mg   2.050796   7.443204   6.091258   6.580543   5.881414
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.896582   0.000000
    28  H    2.793229   4.218223   0.000000
    29  H    4.935391   4.249072   2.557204   0.000000
    30  H    7.764717   5.687748   7.358098   7.139166   0.000000
    31  H    9.171157   6.947828   9.041228   8.845238   1.773852
    32  H    9.365648   6.876192   8.727798   8.080492   1.777030
    33  H    7.838643   5.008090   8.034040   7.787032   2.535119
    34  H    9.411899   6.309177   9.297864   8.656420   3.098565
    35  H    5.764594   2.496194   5.537280   5.039943   3.474676
    36  H    9.904987   6.508358   9.099548   7.751076   4.155646
    37  H    9.299216   5.858992   8.072785   6.195423   5.578746
    38  H    9.722641   8.123920   7.340823   5.470790   6.952347
    39  H    8.754736   7.805180   6.157672   4.453131   7.473929
    40  H   10.520439   9.407181   7.919765   6.142671   8.507800
    41  H   10.084350   8.882761   7.424690   5.239264   9.459129
    42  H   10.921274   9.156690   8.416691   6.114046   9.054866
    43  H    7.518545   5.554206   5.362993   3.280582   5.831139
    44  H   10.173312   8.248391   7.868882   5.340009   9.861560
    45  H    8.861233   6.437927   7.073804   4.641804   9.092962
    46  O    6.957786   3.670048   6.251508   4.676064   7.506699
    47  H    6.673736   3.739666   6.112427   4.716212   8.208298
    48  H    7.732269   4.237446   7.176623   5.619900   7.732057
    49  Mg   6.374306   3.293555   5.134536   3.320751   6.045448
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770447   0.000000
    33  H    2.499840   3.099067   0.000000
    34  H    2.500055   2.556961   1.756005   0.000000
    35  H    4.672169   4.431151   2.875275   3.965907   0.000000
    36  H    4.367676   3.145166   3.816098   2.696173   4.216605
    37  H    6.405796   5.085355   5.391494   4.888104   4.249392
    38  H    8.345011   6.809260   8.537465   8.438250   6.994813
    39  H    9.062074   7.730368   9.085356   9.310250   7.169106
    40  H    9.940689   8.450071  10.208617  10.177488   8.545938
    41  H   10.986610   9.536177  10.688965  10.769868   8.538352
    42  H   10.407725   8.812965  10.229859  10.032258   8.390658
    43  H    7.393316   6.100225   6.872984   7.111529   4.751140
    44  H   11.270148   9.846405  10.427336  10.422074   8.127396
    45  H   10.429052   9.234789   9.083816   9.228379   6.641293
    46  O    8.651083   7.955901   6.694473   7.185990   4.273407
    47  H    9.391171   8.784082   7.366444   7.992630   4.863737
    48  H    8.711175   8.028941   6.673549   7.006163   4.565911
    49  Mg   7.410828   6.543848   5.862608   6.371987   3.228038
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554237   0.000000
    38  H    6.598191   5.428272   0.000000
    39  H    7.744894   6.421227   1.783683   0.000000
    40  H    8.360903   7.086241   1.767037   1.767991   0.000000
    41  H    8.783390   6.880048   3.094083   2.537537   2.490044
    42  H    7.801608   5.973469   2.535455   3.094202   2.490977
    43  H    5.504618   3.954310   2.665548   2.735414   4.005412
    44  H    8.231786   5.837872   4.761219   4.723176   5.005808
    45  H    7.295425   4.791889   5.975151   5.949610   6.763568
    46  O    6.107542   4.289050   7.578285   7.587807   8.838002
    47  H    7.055830   5.259579   8.215720   8.048057   9.364028
    48  H    5.897174   4.163713   8.091402   8.273603   9.424455
    49  Mg   5.166191   3.388437   5.755352   5.758904   7.084287
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760353   0.000000
    43  H    3.838777   3.786745   0.000000
    44  H    2.864672   2.925273   4.220574   0.000000
    45  H    4.937064   4.964791   4.250354   2.552856   0.000000
    46  O    7.644514   7.631559   5.068262   5.928665   3.547841
    47  H    8.013355   8.176019   5.670571   6.254042   3.814737
    48  H    8.269856   8.086358   5.682560   6.390024   3.972785
    49  Mg   6.245715   6.238764   3.158591   5.183402   3.444425
                   46         47         48         49
    46  O    0.000000
    47  H    0.978171   0.000000
    48  H    0.977810   1.604933   0.000000
    49  Mg   2.018682   2.688557   2.707900   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.345143   -3.000380   -1.794858
      2          6           0        3.865313   -3.441386   -0.384186
      3          6           0        2.505929   -2.898653   -0.045120
      4          6           0        2.099845   -1.852229    0.766291
      5          7           0        1.321160   -3.374802   -0.626878
      6          6           0        0.265618   -2.636182   -0.181175
      7          7           0        0.700661   -1.684476    0.673041
      8          6           0        3.111283    3.879910   -2.084911
      9          6           0        3.171081    3.833506   -0.533389
     10          6           0        1.976996    3.154261    0.078213
     11          6           0        1.749966    1.835272    0.432175
     12          7           0        0.766789    3.807345    0.356010
     13          6           0       -0.132835    2.910198    0.851856
     14          7           0        0.431252    1.683838    0.914502
     15          6           0       -4.128192    0.047085   -3.224216
     16          6           0       -4.920164   -0.201110   -1.923002
     17          6           0       -4.039801   -0.262561   -0.703693
     18          6           0       -2.676036   -0.089987   -0.534359
     19          7           0       -4.524323   -0.533365    0.586367
     20          6           0       -3.489180   -0.522144    1.474489
     21          7           0       -2.334719   -0.253971    0.828124
     22          1           0        5.343505   -3.405608   -1.990212
     23          1           0        4.401175   -1.908222   -1.871103
     24          1           0        3.679006   -3.366271   -2.586483
     25          1           0        4.577804   -3.091537    0.370644
     26          1           0        3.859948   -4.538021   -0.321760
     27          1           0        2.714355   -1.239281    1.407194
     28          1           0        1.261745   -4.154842   -1.272888
     29          1           0       -0.758145   -2.803851   -0.476547
     30          1           0        3.068452    2.870026   -2.509269
     31          1           0        4.006272    4.375330   -2.476028
     32          1           0        2.237324    4.439232   -2.441045
     33          1           0        4.074235    3.297053   -0.221721
     34          1           0        3.265165    4.853242   -0.136660
     35          1           0        2.434408    1.006495    0.354053
     36          1           0        0.592729    4.797127    0.215887
     37          1           0       -1.140741    3.164663    1.140155
     38          1           0       -3.593913    1.004677   -3.193728
     39          1           0       -3.404466   -0.755152   -3.414266
     40          1           0       -4.815032    0.080762   -4.075586
     41          1           0       -5.483544   -1.141312   -2.011622
     42          1           0       -5.666735    0.595663   -1.792070
     43          1           0       -1.940781    0.146939   -1.286745
     44          1           0       -5.496060   -0.709564    0.820300
     45          1           0       -3.601950   -0.704166    2.531847
     46          8           0       -0.195537   -0.324727    3.448118
     47          1           0       -0.073246   -1.183894    3.899445
     48          1           0       -0.121230    0.408934    4.090250
     49         12           0       -0.384294   -0.123849    1.448345
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2039609      0.1558360      0.1182718
 Standard basis: LANL2DZ (5D, 7F)
 There are   258 symmetry adapted cartesian basis functions of A   symmetry.
 There are   258 symmetry adapted basis functions of A   symmetry.
   258 basis functions,   666 primitive gaussians,   258 cartesian basis functions
    83 alpha electrons       83 beta electrons
       nuclear repulsion energy      1769.3186836597 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12315 LenP2D=   47608.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   258 RedAO= T EigKep=  1.58D-03  NBF=   258
 NBsUse=   258 1.00D-06 EigRej= -1.00D+00 NBFU=   258
 Initial guess from the checkpoint file:  "crystal_high_Mg_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000020   -0.000002    0.000013 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -991.400893213     A.U. after    6 cycles
            NFock=  6  Conv=0.67D-08     -V/T= 2.0062
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13861 NPrTT=   97716 LenC2=   12315 LenP2D=   47608.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000906   -0.000000498    0.000001291
      3        6          -0.000000446   -0.000000377   -0.000000001
      4        6           0.000005568    0.000000499    0.000003887
      5        7          -0.000000388   -0.000002056   -0.000001526
      6        6           0.000005453    0.000006578    0.000001217
      7        7          -0.000013095   -0.000002758   -0.000004561
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000707    0.000001044    0.000001630
     10        6          -0.000000424    0.000000508   -0.000003788
     11        6           0.000004061   -0.000000468    0.000005660
     12        7          -0.000002176    0.000001996    0.000000175
     13        6           0.000002980   -0.000006130    0.000001383
     14        7          -0.000005259    0.000005915   -0.000002883
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000202   -0.000000157   -0.000000782
     17        6          -0.000000181   -0.000002370    0.000000482
     18        6           0.000000321    0.000004648   -0.000000546
     19        7           0.000000732   -0.000000358    0.000000673
     20        6          -0.000001886    0.000001584   -0.000001074
     21        7           0.000002985   -0.000002518   -0.000000116
     22        1           0.000000174   -0.000000043    0.000000220
     23        1           0.000000158   -0.000001557   -0.000000317
     24        1          -0.000001030    0.000000277   -0.000000764
     25        1           0.000001081   -0.000000603    0.000000620
     26        1           0.000000089    0.000001418    0.000000278
     27        1           0.000000753   -0.000001502   -0.000000723
     28        1          -0.000001055    0.000000517   -0.000000519
     29        1          -0.000001197    0.000000005   -0.000000390
     30        1          -0.000000088    0.000000987   -0.000000278
     31        1           0.000000298   -0.000000088   -0.000000115
     32        1          -0.000000735   -0.000000484    0.000000098
     33        1           0.000000719    0.000000650   -0.000000174
     34        1           0.000000502   -0.000000506    0.000000513
     35        1           0.000001262   -0.000000002   -0.000002208
     36        1          -0.000000971   -0.000000983    0.000000351
     37        1          -0.000001320    0.000000182    0.000001524
     38        1          -0.000000081    0.000000036   -0.000000107
     39        1          -0.000000082   -0.000000023   -0.000000207
     40        1          -0.000000080    0.000000002   -0.000000152
     41        1           0.000000119    0.000000193    0.000000072
     42        1          -0.000000240    0.000000131    0.000000135
     43        1          -0.000000055   -0.000000243   -0.000000172
     44        1          -0.000000211   -0.000000008    0.000000033
     45        1          -0.000000567    0.000000128    0.000000042
     46        8          -0.000004817   -0.000015872   -0.000015841
     47        1          -0.000000285    0.000004071   -0.000000700
     48        1           0.000002864    0.000006029    0.000005863
     49       12           0.000006218    0.000001933    0.000012653
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000015872 RMS     0.000003125

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000012386 RMS     0.000001634
 Search for a local minimum.
 Step number  37 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31   32   33   34   35
                                                     36   37
 DE= -1.75D-08 DEPred=-9.45D-09 R= 1.86D+00
 Trust test= 1.86D+00 RLast= 2.24D-03 DXMaxT set to 2.07D+00
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00038   0.00074   0.00178   0.00227   0.00230
     Eigenvalues ---    0.00232   0.00242   0.00348   0.00658   0.00804
     Eigenvalues ---    0.01265   0.01438   0.01467   0.01522   0.01675
     Eigenvalues ---    0.01780   0.01852   0.01870   0.01893   0.01983
     Eigenvalues ---    0.01990   0.02029   0.02182   0.02266   0.02302
     Eigenvalues ---    0.02511   0.03004   0.03639   0.03670   0.04026
     Eigenvalues ---    0.04068   0.04170   0.04248   0.04376   0.05149
     Eigenvalues ---    0.05295   0.05308   0.05347   0.05358   0.05368
     Eigenvalues ---    0.05483   0.05546   0.05558   0.05580   0.05632
     Eigenvalues ---    0.07332   0.07954   0.09400   0.09442   0.09474
     Eigenvalues ---    0.09506   0.11375   0.12090   0.12509   0.12828
     Eigenvalues ---    0.12887   0.12917   0.13957   0.14713   0.15982
     Eigenvalues ---    0.15985   0.15995   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16005   0.16009   0.16016   0.16026   0.16038
     Eigenvalues ---    0.16067   0.16293   0.16854   0.18883   0.21125
     Eigenvalues ---    0.21952   0.22434   0.22763   0.22861   0.23031
     Eigenvalues ---    0.23532   0.23735   0.23879   0.24466   0.24995
     Eigenvalues ---    0.26308   0.27427   0.27757   0.28012   0.31817
     Eigenvalues ---    0.31934   0.32207   0.33710   0.33718   0.33773
     Eigenvalues ---    0.33804   0.33879   0.33961   0.34020   0.34022
     Eigenvalues ---    0.34088   0.34111   0.34126   0.34220   0.34239
     Eigenvalues ---    0.34302   0.34599   0.35751   0.36126   0.36196
     Eigenvalues ---    0.36333   0.36356   0.36917   0.38802   0.39332
     Eigenvalues ---    0.40326   0.42757   0.43022   0.43190   0.45410
     Eigenvalues ---    0.45420   0.45493   0.45573   0.45579   0.46552
     Eigenvalues ---    0.49357   0.49485   0.49838   0.50884   0.53202
     Eigenvalues ---    0.54359   0.54770   0.563021000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-1.79947951D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.60210   -0.55306   -0.30511    0.29844   -0.04236
 Iteration  1 RMS(Cart)=  0.00023711 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95292   0.00000   0.00000   0.00000   0.00000   7.95292
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00000   0.00000   0.00000   0.00000   9.87687
   Y15        0.52823   0.00000   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93652   0.00000   0.00000   0.00000   0.00000   2.93651
    R2        2.06932   0.00000   0.00000   0.00000   0.00000   2.06932
    R3        2.07161   0.00000   0.00000   0.00000   0.00000   2.07161
    R4        2.07378   0.00000   0.00000   0.00000   0.00000   2.07378
    R5        2.83928   0.00000   0.00000   0.00000   0.00000   2.83928
    R6        2.06992   0.00000   0.00000   0.00000   0.00000   2.06992
    R7        2.07572   0.00000   0.00000   0.00000   0.00000   2.07572
    R8        2.61732   0.00000   0.00000   0.00000   0.00000   2.61732
    R9        2.65157   0.00000   0.00002  -0.00001   0.00001   2.65159
   R10        2.66884   0.00000   0.00000  -0.00001  -0.00001   2.66882
   R11        2.03888   0.00000   0.00000   0.00000   0.00000   2.03888
   R12        2.57612   0.00000  -0.00001   0.00000   0.00000   2.57612
   R13        1.91723   0.00000   0.00000   0.00000   0.00000   1.91723
   R14        2.55266   0.00000   0.00001   0.00000   0.00000   2.55267
   R15        2.03832   0.00000   0.00000   0.00000   0.00000   2.03832
   R16        3.87913   0.00000  -0.00002   0.00000  -0.00002   3.87912
   R17        2.93544   0.00000   0.00000   0.00000   0.00000   2.93544
   R18        2.07163   0.00000   0.00000   0.00000   0.00000   2.07162
   R19        2.06959   0.00000   0.00000   0.00000   0.00000   2.06959
   R20        2.07309   0.00000   0.00000   0.00000   0.00000   2.07309
   R21        2.84168   0.00000   0.00000   0.00000   0.00000   2.84168
   R22        2.07061   0.00000   0.00000   0.00000   0.00000   2.07061
   R23        2.07535   0.00000   0.00000   0.00000   0.00000   2.07535
   R24        2.61614   0.00000   0.00000   0.00000   0.00000   2.61614
   R25        2.65121   0.00000   0.00001  -0.00001   0.00000   2.65121
   R26        2.66885   0.00000  -0.00001   0.00000  -0.00001   2.66884
   R27        2.03656   0.00000   0.00000   0.00000   0.00000   2.03656
   R28        2.57728   0.00000  -0.00001   0.00000   0.00000   2.57728
   R29        1.91749   0.00000   0.00000   0.00000   0.00000   1.91749
   R30        2.55363   0.00000   0.00001  -0.00001   0.00001   2.55364
   R31        2.03858   0.00000   0.00000   0.00000   0.00000   2.03858
   R32        3.88100   0.00000  -0.00002   0.00002  -0.00001   3.88099
   R33        2.91654   0.00000   0.00000   0.00000   0.00000   2.91654
   R34        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R35        2.07309   0.00000   0.00000   0.00000   0.00000   2.07309
   R36        2.06812   0.00000   0.00000   0.00000   0.00000   2.06812
   R37        2.84435   0.00000   0.00000   0.00000   0.00000   2.84435
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07815   0.00000   0.00000   0.00000   0.00000   2.07815
   R40        2.61733   0.00000   0.00000   0.00000   0.00000   2.61733
   R41        2.65394   0.00000   0.00001   0.00000   0.00000   2.65394
   R42        2.67231   0.00000   0.00000   0.00000   0.00000   2.67231
   R43        2.03777   0.00000   0.00000   0.00000   0.00000   2.03777
   R44        2.57753   0.00000   0.00000   0.00000   0.00000   2.57752
   R45        1.91790   0.00000   0.00000   0.00000   0.00000   1.91790
   R46        2.55112   0.00000   0.00000   0.00000   0.00000   2.55112
   R47        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R48        3.87544   0.00000  -0.00001   0.00000   0.00000   3.87544
   R49        1.84848   0.00000   0.00000   0.00000  -0.00001   1.84847
   R50        1.84779   0.00000   0.00000   0.00000   0.00000   1.84780
   R51        3.81476   0.00001   0.00006   0.00001   0.00007   3.81483
    A1        1.91607   0.00000   0.00000   0.00000   0.00000   1.91607
    A2        1.94085   0.00000   0.00000   0.00000   0.00000   1.94084
    A3        1.95282   0.00000   0.00000   0.00000   0.00000   1.95282
    A4        1.88564   0.00000   0.00000   0.00000   0.00000   1.88564
    A5        1.87690   0.00000   0.00001   0.00000   0.00000   1.87691
    A6        1.88918   0.00000   0.00000   0.00000   0.00000   1.88918
    A7        1.96246   0.00000   0.00000   0.00000   0.00000   1.96246
    A8        1.91143   0.00000   0.00000   0.00000   0.00000   1.91143
    A9        1.91393   0.00000   0.00000   0.00000   0.00000   1.91393
   A10        1.89402   0.00000   0.00001   0.00000   0.00001   1.89404
   A11        1.92132   0.00000  -0.00001   0.00000  -0.00001   1.92131
   A12        1.85760   0.00000   0.00000   0.00000   0.00000   1.85760
   A13        2.30554   0.00000   0.00004  -0.00001   0.00003   2.30557
   A14        2.15053   0.00000  -0.00003   0.00001  -0.00002   2.15051
   A15        1.82525   0.00000   0.00000   0.00000   0.00000   1.82524
   A16        1.91935   0.00000   0.00000   0.00000   0.00000   1.91935
   A17        2.22715   0.00000   0.00001   0.00000   0.00001   2.22716
   A18        2.13650   0.00000  -0.00001   0.00000  -0.00001   2.13650
   A19        1.91173   0.00000   0.00000   0.00000   0.00000   1.91174
   A20        2.18261   0.00000  -0.00001   0.00000  -0.00001   2.18259
   A21        2.18881   0.00000   0.00001   0.00000   0.00001   2.18882
   A22        1.91677   0.00000   0.00000   0.00000   0.00000   1.91677
   A23        2.16658   0.00000   0.00001   0.00000   0.00001   2.16659
   A24        2.19983   0.00000  -0.00001   0.00000   0.00000   2.19983
   A25        1.85161   0.00000   0.00000   0.00000   0.00000   1.85162
   A26        2.20062   0.00001   0.00004   0.00003   0.00007   2.20069
   A27        2.21963  -0.00001  -0.00005  -0.00004  -0.00008   2.21955
   A28        1.93973   0.00000   0.00000   0.00000   0.00000   1.93973
   A29        1.91639   0.00000   0.00000   0.00000   0.00000   1.91639
   A30        1.94996   0.00000   0.00000   0.00000   0.00000   1.94996
   A31        1.88642   0.00000   0.00000   0.00000   0.00000   1.88642
   A32        1.88903   0.00000   0.00000   0.00000   0.00000   1.88903
   A33        1.88017   0.00000   0.00000   0.00000   0.00000   1.88017
   A34        1.97052   0.00000   0.00000   0.00000   0.00000   1.97051
   A35        1.90759   0.00000   0.00000   0.00000   0.00000   1.90759
   A36        1.91386   0.00000   0.00000   0.00000   0.00000   1.91386
   A37        1.89408   0.00000   0.00000   0.00001   0.00001   1.89409
   A38        1.91827   0.00000   0.00000   0.00000   0.00000   1.91826
   A39        1.85587   0.00000   0.00000   0.00000   0.00000   1.85587
   A40        2.29771   0.00000   0.00001   0.00000   0.00001   2.29772
   A41        2.15945   0.00000   0.00000  -0.00001  -0.00001   2.15943
   A42        1.82495   0.00000   0.00000   0.00000   0.00000   1.82495
   A43        1.92048   0.00000   0.00000   0.00000   0.00000   1.92048
   A44        2.22686   0.00000   0.00000   0.00001   0.00001   2.22687
   A45        2.13567   0.00000  -0.00001   0.00000  -0.00001   2.13566
   A46        1.91216   0.00000   0.00000   0.00000   0.00000   1.91216
   A47        2.18304   0.00000  -0.00001   0.00000  -0.00001   2.18303
   A48        2.18795   0.00000   0.00000   0.00000   0.00001   2.18795
   A49        1.91610   0.00000  -0.00001   0.00000  -0.00001   1.91610
   A50        2.16312   0.00000   0.00001   0.00000   0.00000   2.16312
   A51        2.20395   0.00000   0.00000   0.00000   0.00000   2.20396
   A52        1.85108   0.00000   0.00000   0.00000   0.00000   1.85109
   A53        2.15789   0.00000   0.00006   0.00002   0.00008   2.15797
   A54        2.27193   0.00000  -0.00006  -0.00003  -0.00008   2.27184
   A55        1.94644   0.00000   0.00000   0.00000   0.00000   1.94644
   A56        1.94656   0.00000   0.00000   0.00000   0.00000   1.94656
   A57        1.91641   0.00000   0.00000   0.00000   0.00000   1.91641
   A58        1.89849   0.00000   0.00000   0.00000   0.00000   1.89849
   A59        1.87593   0.00000   0.00000   0.00000   0.00000   1.87593
   A60        1.87734   0.00000   0.00000   0.00000   0.00000   1.87735
   A61        1.97079   0.00000   0.00000   0.00000   0.00000   1.97079
   A62        1.90970   0.00000   0.00000   0.00000   0.00000   1.90970
   A63        1.90946   0.00000   0.00000   0.00000   0.00000   1.90946
   A64        1.90714   0.00000   0.00000   0.00000   0.00000   1.90714
   A65        1.90732   0.00000   0.00000   0.00000   0.00000   1.90731
   A66        1.85590   0.00000   0.00000   0.00000   0.00000   1.85590
   A67        2.30483   0.00000   0.00001  -0.00001   0.00000   2.30483
   A68        2.15341   0.00000  -0.00001   0.00000   0.00000   2.15341
   A69        1.82495   0.00000   0.00000   0.00000   0.00000   1.82495
   A70        1.91878   0.00000   0.00000   0.00000   0.00000   1.91878
   A71        2.23121   0.00000   0.00000   0.00000   0.00000   2.23121
   A72        2.13312   0.00000   0.00000   0.00000   0.00000   2.13312
   A73        1.91209   0.00000   0.00000   0.00000   0.00000   1.91209
   A74        2.18405   0.00000   0.00000   0.00000   0.00000   2.18405
   A75        2.18705   0.00000   0.00000   0.00000   0.00000   2.18705
   A76        1.91652   0.00000   0.00000   0.00000   0.00000   1.91652
   A77        2.16212   0.00000   0.00001   0.00000   0.00001   2.16212
   A78        2.20455   0.00000  -0.00001   0.00000  -0.00001   2.20454
   A79        1.85244   0.00000   0.00000   0.00000   0.00000   1.85245
   A80        2.11015   0.00000   0.00000  -0.00001   0.00000   2.11014
   A81        2.32007   0.00000   0.00000   0.00000   0.00000   2.32007
   A82        1.92466   0.00000   0.00001   0.00001   0.00002   1.92468
   A83        2.16057   0.00001   0.00013   0.00004   0.00016   2.16073
   A84        2.19321  -0.00001  -0.00014  -0.00004  -0.00019   2.19302
   A85        1.94026   0.00000  -0.00003   0.00003   0.00000   1.94026
   A86        1.91793   0.00000  -0.00005   0.00001  -0.00004   1.91790
   A87        1.82253   0.00000   0.00014   0.00000   0.00014   1.82267
   A88        1.93361   0.00000   0.00004  -0.00003   0.00001   1.93361
   A89        1.88384   0.00000  -0.00007  -0.00003  -0.00010   1.88375
   A90        1.96298   0.00000  -0.00002   0.00002  -0.00001   1.96298
    D1        3.12607   0.00000   0.00003  -0.00001   0.00002   3.12609
    D2        1.01894   0.00000   0.00001  -0.00001   0.00000   1.01894
    D3       -1.01341   0.00000   0.00001  -0.00001   0.00000  -1.01341
    D4        1.04030   0.00000   0.00003  -0.00001   0.00002   1.04032
    D5       -1.06683   0.00000   0.00001  -0.00001   0.00000  -1.06683
    D6       -3.09918   0.00000   0.00001  -0.00001   0.00001  -3.09918
    D7       -1.07464   0.00000   0.00003  -0.00001   0.00002  -1.07462
    D8        3.10141   0.00000   0.00002  -0.00001   0.00001   3.10142
    D9        1.06905   0.00000   0.00002  -0.00001   0.00001   1.06906
   D10       -1.79435   0.00000   0.00020   0.00001   0.00020  -1.79415
   D11        1.27087   0.00000   0.00020   0.00000   0.00020   1.27107
   D12        0.32276   0.00000   0.00021   0.00001   0.00021   0.32297
   D13       -2.89521   0.00000   0.00021   0.00000   0.00021  -2.89499
   D14        2.34930   0.00000   0.00020   0.00001   0.00021   2.34951
   D15       -0.86867   0.00000   0.00021   0.00000   0.00021  -0.86846
   D16        3.06624   0.00000   0.00000   0.00001   0.00001   3.06625
   D17       -0.09572   0.00000   0.00001  -0.00002  -0.00001  -0.09573
   D18       -0.00935   0.00000   0.00000   0.00001   0.00001  -0.00934
   D19        3.11188   0.00000   0.00001  -0.00001  -0.00001   3.11187
   D20       -3.07849   0.00000  -0.00001   0.00001   0.00000  -3.07849
   D21        0.07233   0.00000  -0.00002   0.00001  -0.00001   0.07232
   D22        0.00457   0.00000   0.00000   0.00000   0.00000   0.00457
   D23       -3.12779   0.00000  -0.00001   0.00000  -0.00001  -3.12780
   D24        0.01077   0.00000   0.00001  -0.00003  -0.00002   0.01074
   D25       -2.97856   0.00000   0.00005  -0.00001   0.00004  -2.97852
   D26       -3.11171   0.00000   0.00000   0.00000   0.00000  -3.11172
   D27        0.18215   0.00000   0.00004   0.00001   0.00006   0.18220
   D28        0.00207   0.00000   0.00000  -0.00002  -0.00002   0.00205
   D29       -3.13711   0.00000   0.00003  -0.00001   0.00002  -3.13709
   D30        3.13439   0.00000   0.00001  -0.00002  -0.00001   3.13438
   D31       -0.00479   0.00000   0.00004  -0.00001   0.00003  -0.00476
   D32       -0.00771   0.00000  -0.00001   0.00003   0.00003  -0.00768
   D33        2.97943   0.00000  -0.00004   0.00002  -0.00002   2.97941
   D34        3.13141   0.00000  -0.00003   0.00002  -0.00001   3.13140
   D35       -0.16463   0.00000  -0.00007   0.00001  -0.00006  -0.16469
   D36        0.87266   0.00000   0.00008  -0.00001   0.00007   0.87273
   D37        3.01965   0.00000   0.00007  -0.00002   0.00005   3.01970
   D38       -1.15438   0.00000   0.00010   0.00000   0.00011  -1.15428
   D39       -2.08499   0.00000   0.00013   0.00000   0.00013  -2.08486
   D40        0.06199   0.00000   0.00012  -0.00001   0.00011   0.06211
   D41        2.17115   0.00000   0.00015   0.00002   0.00017   2.17132
   D42       -1.04660   0.00000  -0.00001  -0.00001  -0.00002  -1.04662
   D43        1.06323   0.00000  -0.00001   0.00000  -0.00001   1.06322
   D44        3.09127   0.00000  -0.00001   0.00000  -0.00001   3.09126
   D45       -3.13284   0.00000  -0.00001  -0.00001  -0.00001  -3.13286
   D46       -1.02301   0.00000   0.00000   0.00000  -0.00001  -1.02302
   D47        1.00502   0.00000  -0.00001   0.00000  -0.00001   1.00502
   D48        1.06539   0.00000  -0.00001  -0.00001  -0.00001   1.06538
   D49       -3.10795   0.00000  -0.00001   0.00000  -0.00001  -3.10796
   D50       -1.07992   0.00000  -0.00001   0.00000  -0.00001  -1.07993
   D51        1.59826   0.00000   0.00005  -0.00016  -0.00011   1.59814
   D52       -1.48531   0.00000   0.00002  -0.00012  -0.00010  -1.48540
   D53       -0.51925   0.00000   0.00005  -0.00016  -0.00012  -0.51936
   D54        2.68037   0.00000   0.00002  -0.00012  -0.00010   2.68027
   D55       -2.54206   0.00000   0.00005  -0.00017  -0.00012  -2.54218
   D56        0.65756   0.00000   0.00002  -0.00013  -0.00010   0.65745
   D57       -3.09097   0.00000   0.00000   0.00000   0.00000  -3.09097
   D58        0.03115   0.00000  -0.00002   0.00004   0.00002   0.03117
   D59        0.00077   0.00000   0.00002  -0.00003  -0.00002   0.00075
   D60        3.12289   0.00000   0.00000   0.00001   0.00001   3.12289
   D61        3.09668   0.00000  -0.00001   0.00001   0.00000   3.09668
   D62       -0.05318   0.00000   0.00001  -0.00001   0.00000  -0.05318
   D63       -0.00013   0.00000  -0.00003   0.00004   0.00001  -0.00012
   D64        3.13320   0.00000   0.00000   0.00002   0.00001   3.13321
   D65       -0.00113   0.00000   0.00000   0.00002   0.00002  -0.00112
   D66        3.07444   0.00000   0.00004  -0.00001   0.00003   3.07446
   D67       -3.12445   0.00000   0.00002  -0.00002  -0.00001  -3.12446
   D68       -0.04888   0.00000   0.00006  -0.00005   0.00000  -0.04888
   D69       -0.00059   0.00000   0.00003  -0.00003   0.00000  -0.00059
   D70       -3.13783   0.00000   0.00003  -0.00002   0.00001  -3.13781
   D71       -3.13389   0.00000   0.00001  -0.00001   0.00000  -3.13389
   D72        0.01206   0.00000   0.00001   0.00000   0.00001   0.01207
   D73        0.00104   0.00000  -0.00002   0.00001  -0.00001   0.00103
   D74       -3.06861   0.00000  -0.00007   0.00004  -0.00003  -3.06864
   D75        3.13815   0.00000  -0.00002   0.00000  -0.00003   3.13812
   D76        0.06850   0.00000  -0.00007   0.00003  -0.00004   0.06846
   D77       -0.30292   0.00000  -0.00003  -0.00010  -0.00013  -0.30306
   D78       -2.44087   0.00000   0.00002  -0.00011  -0.00009  -2.44096
   D79        1.68605   0.00000   0.00008  -0.00010  -0.00002   1.68603
   D80        2.75560   0.00000   0.00002  -0.00013  -0.00011   2.75549
   D81        0.61765   0.00000   0.00008  -0.00015  -0.00007   0.61758
   D82       -1.53861   0.00000   0.00013  -0.00013   0.00000  -1.53861
   D83       -1.06571   0.00000  -0.00001   0.00000  -0.00002  -1.06573
   D84        3.08930   0.00000  -0.00002   0.00000  -0.00002   3.08928
   D85        1.06252   0.00000  -0.00002   0.00000  -0.00002   1.06250
   D86        1.06077   0.00000  -0.00001   0.00000  -0.00002   1.06075
   D87       -1.06740   0.00000  -0.00002   0.00000  -0.00002  -1.06742
   D88       -3.09418   0.00000  -0.00002   0.00000  -0.00003  -3.09420
   D89        3.14004   0.00000  -0.00001   0.00000  -0.00001   3.14003
   D90        1.01187   0.00000  -0.00002   0.00000  -0.00002   1.01185
   D91       -1.01491   0.00000  -0.00002   0.00000  -0.00002  -1.01493
   D92        0.04816   0.00000   0.00016   0.00005   0.00022   0.04837
   D93       -3.09408   0.00000   0.00014   0.00005   0.00019  -3.09390
   D94        2.17776   0.00000   0.00017   0.00005   0.00023   2.17799
   D95       -0.96447   0.00000   0.00015   0.00005   0.00019  -0.96428
   D96       -2.08129   0.00000   0.00017   0.00006   0.00023  -2.08106
   D97        1.05966   0.00000   0.00015   0.00005   0.00019   1.05986
   D98       -3.14041   0.00000  -0.00002   0.00001  -0.00001  -3.14043
   D99        0.01436   0.00000  -0.00003  -0.00002  -0.00005   0.01431
   D100       0.00173   0.00000   0.00000   0.00001   0.00002   0.00175
   D101      -3.12668   0.00000  -0.00001  -0.00001  -0.00002  -3.12670
   D102       3.14063   0.00000   0.00002   0.00000   0.00002   3.14065
   D103      -0.00161   0.00000   0.00003   0.00000   0.00003  -0.00158
   D104      -0.00146   0.00000   0.00000   0.00000   0.00000  -0.00146
   D105       3.13949   0.00000   0.00001  -0.00001   0.00000   3.13949
   D106      -0.00140   0.00000  -0.00001  -0.00002  -0.00003  -0.00142
   D107       3.10971   0.00000  -0.00002  -0.00002  -0.00003   3.10968
   D108       3.12789   0.00000   0.00000   0.00000   0.00001   3.12790
   D109      -0.04418   0.00000  -0.00001   0.00001   0.00000  -0.04418
   D110       0.00064   0.00000  -0.00001  -0.00001  -0.00002   0.00063
   D111      -3.14036   0.00000  -0.00001   0.00000  -0.00001  -3.14037
   D112      -3.14030   0.00000  -0.00001  -0.00001  -0.00002  -3.14032
   D113       0.00188   0.00000  -0.00002   0.00001  -0.00001   0.00187
   D114       0.00044   0.00000   0.00001   0.00002   0.00003   0.00047
   D115      -3.10542   0.00000   0.00002   0.00001   0.00003  -3.10539
   D116       3.14143   0.00000   0.00001   0.00000   0.00002   3.14145
   D117       0.03556   0.00000   0.00002   0.00000   0.00002   0.03559
   D118      -1.15908   0.00000  -0.00013  -0.00008  -0.00020  -1.15928
   D119       0.99181   0.00000  -0.00017  -0.00005  -0.00023   0.99158
   D120       3.10184   0.00000  -0.00025  -0.00010  -0.00035   3.10150
   D121       1.94251   0.00000  -0.00014  -0.00007  -0.00021   1.94230
   D122      -2.18978   0.00000  -0.00018  -0.00005  -0.00023  -2.19001
   D123      -0.07975   0.00000  -0.00026  -0.00009  -0.00035  -0.08010
   D124      -0.52094   0.00000  -0.00017   0.00011  -0.00006  -0.52100
   D125      -2.58689   0.00000  -0.00017   0.00009  -0.00009  -2.58698
   D126       1.55795   0.00000  -0.00016   0.00013  -0.00003   1.55793
   D127       2.50574   0.00000  -0.00030   0.00017  -0.00013   2.50561
   D128       0.43979   0.00000  -0.00030   0.00015  -0.00015   0.43964
   D129      -1.69856   0.00000  -0.00028   0.00019  -0.00009  -1.69865
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001064     0.001800     YES
 RMS     Displacement     0.000237     0.001200     YES
 Predicted change in Energy=-4.217368D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -2.6481         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.0758         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -2.046          -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 4.2085         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 2.7006         -DE/DX =    0.0                 !
 ! X15   R(15,-1)                5.2266         -DE/DX =    0.0                 !
 ! Y15   R(15,-2)                0.2795         -DE/DX =    0.0                 !
 ! Z15   R(15,-3)                2.4355         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5539         -DE/DX =    0.0                 !
 ! R2    R(1,22)                 1.095          -DE/DX =    0.0                 !
 ! R3    R(1,23)                 1.0962         -DE/DX =    0.0                 !
 ! R4    R(1,24)                 1.0974         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5025         -DE/DX =    0.0                 !
 ! R6    R(2,25)                 1.0954         -DE/DX =    0.0                 !
 ! R7    R(2,26)                 1.0984         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.385          -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4032         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4123         -DE/DX =    0.0                 !
 ! R11   R(4,27)                 1.0789         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3632         -DE/DX =    0.0                 !
 ! R13   R(5,28)                 1.0146         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3508         -DE/DX =    0.0                 !
 ! R15   R(6,29)                 1.0786         -DE/DX =    0.0                 !
 ! R16   R(7,49)                 2.0527         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5534         -DE/DX =    0.0                 !
 ! R18   R(8,30)                 1.0963         -DE/DX =    0.0                 !
 ! R19   R(8,31)                 1.0952         -DE/DX =    0.0                 !
 ! R20   R(8,32)                 1.097          -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5038         -DE/DX =    0.0                 !
 ! R22   R(9,33)                 1.0957         -DE/DX =    0.0                 !
 ! R23   R(9,34)                 1.0982         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.3844         -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.403          -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.4123         -DE/DX =    0.0                 !
 ! R27   R(11,35)                1.0777         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3638         -DE/DX =    0.0                 !
 ! R29   R(12,36)                1.0147         -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.3513         -DE/DX =    0.0                 !
 ! R31   R(13,37)                1.0788         -DE/DX =    0.0                 !
 ! R32   R(14,49)                2.0537         -DE/DX =    0.0                 !
 ! R33   R(15,16)                1.5434         -DE/DX =    0.0                 !
 ! R34   R(15,38)                1.097          -DE/DX =    0.0                 !
 ! R35   R(15,39)                1.097          -DE/DX =    0.0                 !
 ! R36   R(15,40)                1.0944         -DE/DX =    0.0                 !
 ! R37   R(16,17)                1.5052         -DE/DX =    0.0                 !
 ! R38   R(16,41)                1.0997         -DE/DX =    0.0                 !
 ! R39   R(16,42)                1.0997         -DE/DX =    0.0                 !
 ! R40   R(17,18)                1.385          -DE/DX =    0.0                 !
 ! R41   R(17,19)                1.4044         -DE/DX =    0.0                 !
 ! R42   R(18,21)                1.4141         -DE/DX =    0.0                 !
 ! R43   R(18,43)                1.0783         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.364          -DE/DX =    0.0                 !
 ! R45   R(19,44)                1.0149         -DE/DX =    0.0                 !
 ! R46   R(20,21)                1.35           -DE/DX =    0.0                 !
 ! R47   R(20,45)                1.0788         -DE/DX =    0.0                 !
 ! R48   R(21,49)                2.0508         -DE/DX =    0.0                 !
 ! R49   R(46,47)                0.9782         -DE/DX =    0.0                 !
 ! R50   R(46,48)                0.9778         -DE/DX =    0.0                 !
 ! R51   R(46,49)                2.0187         -DE/DX =    0.0                 !
 ! A1    A(2,1,22)             109.7826         -DE/DX =    0.0                 !
 ! A2    A(2,1,23)             111.2023         -DE/DX =    0.0                 !
 ! A3    A(2,1,24)             111.8884         -DE/DX =    0.0                 !
 ! A4    A(22,1,23)            108.0394         -DE/DX =    0.0                 !
 ! A5    A(22,1,24)            107.5387         -DE/DX =    0.0                 !
 ! A6    A(23,1,24)            108.2418         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.4405         -DE/DX =    0.0                 !
 ! A8    A(1,2,25)             109.5171         -DE/DX =    0.0                 !
 ! A9    A(1,2,26)             109.66           -DE/DX =    0.0                 !
 ! A10   A(3,2,25)             108.5196         -DE/DX =    0.0                 !
 ! A11   A(3,2,26)             110.0837         -DE/DX =    0.0                 !
 ! A12   A(25,2,26)            106.4325         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              132.0976         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.2163         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.579          -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.9705         -DE/DX =    0.0                 !
 ! A17   A(3,4,27)             127.6063         -DE/DX =    0.0                 !
 ! A18   A(7,4,27)             122.4127         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.5343         -DE/DX =    0.0                 !
 ! A20   A(3,5,28)             125.0541         -DE/DX =    0.0                 !
 ! A21   A(6,5,28)             125.4093         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.8231         -DE/DX =    0.0                 !
 ! A23   A(5,6,29)             124.1357         -DE/DX =    0.0                 !
 ! A24   A(7,6,29)             126.041          -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.0896         -DE/DX =    0.0                 !
 ! A26   A(4,7,49)             126.0861         -DE/DX =    0.0                 !
 ! A27   A(6,7,49)             127.1755         -DE/DX =    0.0                 !
 ! A28   A(9,8,30)             111.1384         -DE/DX =    0.0                 !
 ! A29   A(9,8,31)             109.8011         -DE/DX =    0.0                 !
 ! A30   A(9,8,32)             111.7247         -DE/DX =    0.0                 !
 ! A31   A(30,8,31)            108.0839         -DE/DX =    0.0                 !
 ! A32   A(30,8,32)            108.2334         -DE/DX =    0.0                 !
 ! A33   A(31,8,32)            107.7258         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             112.9023         -DE/DX =    0.0                 !
 ! A35   A(8,9,33)             109.2966         -DE/DX =    0.0                 !
 ! A36   A(8,9,34)             109.6562         -DE/DX =    0.0                 !
 ! A37   A(10,9,33)            108.5228         -DE/DX =    0.0                 !
 ! A38   A(10,9,34)            109.9085         -DE/DX =    0.0                 !
 ! A39   A(33,9,34)            106.3337         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            131.6492         -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            123.7271         -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.5617         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           110.0356         -DE/DX =    0.0                 !
 ! A44   A(10,11,35)           127.5898         -DE/DX =    0.0                 !
 ! A45   A(14,11,35)           122.365          -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.5589         -DE/DX =    0.0                 !
 ! A47   A(10,12,36)           125.0791         -DE/DX =    0.0                 !
 ! A48   A(13,12,36)           125.3602         -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           109.7845         -DE/DX =    0.0                 !
 ! A50   A(12,13,37)           123.9377         -DE/DX =    0.0                 !
 ! A51   A(14,13,37)           126.2773         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           106.0592         -DE/DX =    0.0                 !
 ! A53   A(11,14,49)           123.638          -DE/DX =    0.0                 !
 ! A54   A(13,14,49)           130.172          -DE/DX =    0.0                 !
 ! A55   A(16,15,38)           111.5229         -DE/DX =    0.0                 !
 ! A56   A(16,15,39)           111.5299         -DE/DX =    0.0                 !
 ! A57   A(16,15,40)           109.8024         -DE/DX =    0.0                 !
 ! A58   A(38,15,39)           108.7757         -DE/DX =    0.0                 !
 ! A59   A(38,15,40)           107.4831         -DE/DX =    0.0                 !
 ! A60   A(39,15,40)           107.5637         -DE/DX =    0.0                 !
 ! A61   A(15,16,17)           112.9179         -DE/DX =    0.0                 !
 ! A62   A(15,16,41)           109.4175         -DE/DX =    0.0                 !
 ! A63   A(15,16,42)           109.4042         -DE/DX =    0.0                 !
 ! A64   A(17,16,41)           109.2708         -DE/DX =    0.0                 !
 ! A65   A(17,16,42)           109.2812         -DE/DX =    0.0                 !
 ! A66   A(41,16,42)           106.3354         -DE/DX =    0.0                 !
 ! A67   A(16,17,18)           132.0568         -DE/DX =    0.0                 !
 ! A68   A(16,17,19)           123.3814         -DE/DX =    0.0                 !
 ! A69   A(18,17,19)           104.5618         -DE/DX =    0.0                 !
 ! A70   A(17,18,21)           109.9381         -DE/DX =    0.0                 !
 ! A71   A(17,18,43)           127.8388         -DE/DX =    0.0                 !
 ! A72   A(21,18,43)           122.2188         -DE/DX =    0.0                 !
 ! A73   A(17,19,20)           109.5544         -DE/DX =    0.0                 !
 ! A74   A(17,19,44)           125.1368         -DE/DX =    0.0                 !
 ! A75   A(20,19,44)           125.3087         -DE/DX =    0.0                 !
 ! A76   A(19,20,21)           109.8084         -DE/DX =    0.0                 !
 ! A77   A(19,20,45)           123.8802         -DE/DX =    0.0                 !
 ! A78   A(21,20,45)           126.3114         -DE/DX =    0.0                 !
 ! A79   A(18,21,20)           106.1372         -DE/DX =    0.0                 !
 ! A80   A(18,21,49)           120.9024         -DE/DX =    0.0                 !
 ! A81   A(20,21,49)           132.9304         -DE/DX =    0.0                 !
 ! A82   A(47,46,48)           110.2749         -DE/DX =    0.0                 !
 ! A83   A(47,46,49)           123.7914         -DE/DX =    0.0                 !
 ! A84   A(48,46,49)           125.6615         -DE/DX =    0.0                 !
 ! A85   A(7,49,14)            111.1689         -DE/DX =    0.0                 !
 ! A86   A(7,49,21)            109.8894         -DE/DX =    0.0                 !
 ! A87   A(7,49,46)            104.423          -DE/DX =    0.0                 !
 ! A88   A(14,49,21)           110.7875         -DE/DX =    0.0                 !
 ! A89   A(14,49,46)           107.9363         -DE/DX =    0.0                 !
 ! A90   A(21,49,46)           112.4707         -DE/DX =    0.0                 !
 ! D1    D(22,1,2,3)           179.1109         -DE/DX =    0.0                 !
 ! D2    D(22,1,2,25)           58.3811         -DE/DX =    0.0                 !
 ! D3    D(22,1,2,26)          -58.0643         -DE/DX =    0.0                 !
 ! D4    D(23,1,2,3)            59.6049         -DE/DX =    0.0                 !
 ! D5    D(23,1,2,25)          -61.1248         -DE/DX =    0.0                 !
 ! D6    D(23,1,2,26)         -177.5702         -DE/DX =    0.0                 !
 ! D7    D(24,1,2,3)           -61.5725         -DE/DX =    0.0                 !
 ! D8    D(24,1,2,25)          177.6977         -DE/DX =    0.0                 !
 ! D9    D(24,1,2,26)           61.2523         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -102.8088         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             72.8152         -DE/DX =    0.0                 !
 ! D12   D(25,2,3,4)            18.4929         -DE/DX =    0.0                 !
 ! D13   D(25,2,3,5)          -165.8831         -DE/DX =    0.0                 !
 ! D14   D(26,2,3,4)           134.6048         -DE/DX =    0.0                 !
 ! D15   D(26,2,3,5)           -49.7712         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            175.6824         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,27)            -5.4845         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.5357         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,27)           178.2973         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -176.3845         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,28)             4.1445         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.2618         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,28)          -179.2092         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              0.6169         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,49)          -170.6589         -DE/DX =    0.0                 !
 ! D26   D(27,4,7,6)          -178.288          -DE/DX =    0.0                 !
 ! D27   D(27,4,7,49)           10.4362         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)              0.1184         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,29)          -179.7432         -DE/DX =    0.0                 !
 ! D30   D(28,5,6,7)           179.5871         -DE/DX =    0.0                 !
 ! D31   D(28,5,6,29)           -0.2745         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)             -0.4418         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,49)           170.7089         -DE/DX =    0.0                 !
 ! D34   D(29,6,7,4)           179.4166         -DE/DX =    0.0                 !
 ! D35   D(29,6,7,49)           -9.4328         -DE/DX =    0.0                 !
 ! D36   D(4,7,49,14)           50.0            -DE/DX =    0.0                 !
 ! D37   D(4,7,49,21)          173.013          -DE/DX =    0.0                 !
 ! D38   D(4,7,49,46)          -66.1412         -DE/DX =    0.0                 !
 ! D39   D(6,7,49,14)         -119.461          -DE/DX =    0.0                 !
 ! D40   D(6,7,49,21)            3.552          -DE/DX =    0.0                 !
 ! D41   D(6,7,49,46)          124.3978         -DE/DX =    0.0                 !
 ! D42   D(30,8,9,10)          -59.9659         -DE/DX =    0.0                 !
 ! D43   D(30,8,9,33)           60.9188         -DE/DX =    0.0                 !
 ! D44   D(30,8,9,34)          177.1166         -DE/DX =    0.0                 !
 ! D45   D(31,8,9,10)         -179.4988         -DE/DX =    0.0                 !
 ! D46   D(31,8,9,33)          -58.6141         -DE/DX =    0.0                 !
 ! D47   D(31,8,9,34)           57.5837         -DE/DX =    0.0                 !
 ! D48   D(32,8,9,10)           61.0426         -DE/DX =    0.0                 !
 ! D49   D(32,8,9,33)         -178.0727         -DE/DX =    0.0                 !
 ! D50   D(32,8,9,34)          -61.8749         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)           91.5735         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)          -85.1018         -DE/DX =    0.0                 !
 ! D53   D(33,9,10,11)         -29.7506         -DE/DX =    0.0                 !
 ! D54   D(33,9,10,12)         153.5741         -DE/DX =    0.0                 !
 ! D55   D(34,9,10,11)        -145.6495         -DE/DX =    0.0                 !
 ! D56   D(34,9,10,12)          37.6752         -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)        -177.0993         -DE/DX =    0.0                 !
 ! D58   D(9,10,11,35)           1.7846         -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)          0.0442         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,35)        178.9282         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)         177.4264         -DE/DX =    0.0                 !
 ! D62   D(9,10,12,36)          -3.0472         -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)         -0.0074         -DE/DX =    0.0                 !
 ! D64   D(11,10,12,36)        179.519          -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)         -0.065          -DE/DX =    0.0                 !
 ! D66   D(10,11,14,49)        176.1522         -DE/DX =    0.0                 !
 ! D67   D(35,11,14,13)       -179.018          -DE/DX =    0.0                 !
 ! D68   D(35,11,14,49)         -2.8008         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)         -0.0337         -DE/DX =    0.0                 !
 ! D70   D(10,12,13,37)       -179.7842         -DE/DX =    0.0                 !
 ! D71   D(36,12,13,14)       -179.5585         -DE/DX =    0.0                 !
 ! D72   D(36,12,13,37)          0.6911         -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)          0.0594         -DE/DX =    0.0                 !
 ! D74   D(12,13,14,49)       -175.8184         -DE/DX =    0.0                 !
 ! D75   D(37,13,14,11)        179.8026         -DE/DX =    0.0                 !
 ! D76   D(37,13,14,49)          3.9248         -DE/DX =    0.0                 !
 ! D77   D(11,14,49,7)         -17.3563         -DE/DX =    0.0                 !
 ! D78   D(11,14,49,21)       -139.8518         -DE/DX =    0.0                 !
 ! D79   D(11,14,49,46)         96.6036         -DE/DX =    0.0                 !
 ! D80   D(13,14,49,7)         157.8843         -DE/DX =    0.0                 !
 ! D81   D(13,14,49,21)         35.3888         -DE/DX =    0.0                 !
 ! D82   D(13,14,49,46)        -88.1558         -DE/DX =    0.0                 !
 ! D83   D(38,15,16,17)        -61.0608         -DE/DX =    0.0                 !
 ! D84   D(38,15,16,41)        177.0041         -DE/DX =    0.0                 !
 ! D85   D(38,15,16,42)         60.8782         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,17)         60.7777         -DE/DX =    0.0                 !
 ! D87   D(39,15,16,41)        -61.1574         -DE/DX =    0.0                 !
 ! D88   D(39,15,16,42)       -177.2834         -DE/DX =    0.0                 !
 ! D89   D(40,15,16,17)        179.9109         -DE/DX =    0.0                 !
 ! D90   D(40,15,16,41)         57.9758         -DE/DX =    0.0                 !
 ! D91   D(40,15,16,42)        -58.1501         -DE/DX =    0.0                 !
 ! D92   D(15,16,17,18)          2.7591         -DE/DX =    0.0                 !
 ! D93   D(15,16,17,19)       -177.2778         -DE/DX =    0.0                 !
 ! D94   D(41,16,17,18)        124.7767         -DE/DX =    0.0                 !
 ! D95   D(41,16,17,19)        -55.2602         -DE/DX =    0.0                 !
 ! D96   D(42,16,17,18)       -119.249          -DE/DX =    0.0                 !
 ! D97   D(42,16,17,19)         60.7141         -DE/DX =    0.0                 !
 ! D98   D(16,17,18,21)       -179.9325         -DE/DX =    0.0                 !
 ! D99   D(16,17,18,43)          0.8227         -DE/DX =    0.0                 !
 ! D100  D(19,17,18,21)          0.0993         -DE/DX =    0.0                 !
 ! D101  D(19,17,18,43)       -179.1454         -DE/DX =    0.0                 !
 ! D102  D(16,17,19,20)        179.9448         -DE/DX =    0.0                 !
 ! D103  D(16,17,19,44)         -0.0921         -DE/DX =    0.0                 !
 ! D104  D(18,17,19,20)         -0.0835         -DE/DX =    0.0                 !
 ! D105  D(18,17,19,44)        179.8796         -DE/DX =    0.0                 !
 ! D106  D(17,18,21,20)         -0.08           -DE/DX =    0.0                 !
 ! D107  D(17,18,21,49)        178.1735         -DE/DX =    0.0                 !
 ! D108  D(43,18,21,20)        179.2151         -DE/DX =    0.0                 !
 ! D109  D(43,18,21,49)         -2.5315         -DE/DX =    0.0                 !
 ! D110  D(17,19,20,21)          0.0369         -DE/DX =    0.0                 !
 ! D111  D(17,19,20,45)       -179.9294         -DE/DX =    0.0                 !
 ! D112  D(44,19,20,21)       -179.9262         -DE/DX =    0.0                 !
 ! D113  D(44,19,20,45)          0.1076         -DE/DX =    0.0                 !
 ! D114  D(19,20,21,18)          0.0254         -DE/DX =    0.0                 !
 ! D115  D(19,20,21,49)       -177.9276         -DE/DX =    0.0                 !
 ! D116  D(45,20,21,18)        179.9907         -DE/DX =    0.0                 !
 ! D117  D(45,20,21,49)          2.0376         -DE/DX =    0.0                 !
 ! D118  D(18,21,49,7)         -66.4106         -DE/DX =    0.0                 !
 ! D119  D(18,21,49,14)         56.8265         -DE/DX =    0.0                 !
 ! D120  D(18,21,49,46)        177.7225         -DE/DX =    0.0                 !
 ! D121  D(20,21,49,7)         111.2978         -DE/DX =    0.0                 !
 ! D122  D(20,21,49,14)       -125.4652         -DE/DX =    0.0                 !
 ! D123  D(20,21,49,46)         -4.5691         -DE/DX =    0.0                 !
 ! D124  D(47,46,49,7)         -29.8476         -DE/DX =    0.0                 !
 ! D125  D(47,46,49,14)       -148.2177         -DE/DX =    0.0                 !
 ! D126  D(47,46,49,21)         89.2642         -DE/DX =    0.0                 !
 ! D127  D(48,46,49,7)         143.5681         -DE/DX =    0.0                 !
 ! D128  D(48,46,49,14)         25.198          -DE/DX =    0.0                 !
 ! D129  D(48,46,49,21)        -97.3201         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648130    3.075850
      2          6           0       -3.231893   -3.173308    1.621302
      3          6           0       -1.975259   -2.679754    0.961966
      4          6           0       -1.747393   -1.686785    0.023677
      5          7           0       -0.696318   -3.151111    1.295090
      6          6           0        0.242469   -2.460782    0.587626
      7          7           0       -0.360448   -1.545771   -0.202270
      8          6           0       -2.046032    4.208504    2.700645
      9          6           0       -2.447032    4.081979    1.205273
     10          6           0       -1.424301    3.344933    0.385483
     11          6           0       -1.294515    2.004408    0.064998
     12          7           0       -0.298514    3.955223   -0.187614
     13          6           0        0.460314    3.013316   -0.817735
     14          7           0       -0.116287    1.798312   -0.685922
     15          6           0        5.226616    0.279528    2.435483
     16          6           0        5.709493   -0.054398    1.008143
     17          6           0        4.581298   -0.160093    0.017421
     18          6           0        3.215618    0.033871    0.142358
     19          7           0        4.766541   -0.509113   -1.330252
     20          6           0        3.561178   -0.521380   -1.968499
     21          7           0        2.580531   -0.193796   -1.100452
     22          1           0       -4.319011   -3.020050    3.508187
     23          1           0       -3.410802   -1.552494    3.101037
     24          1           0       -2.563676   -2.986754    3.721100
     25          1           0       -4.089683   -2.847728    1.022973
     26          1           0       -3.251712   -4.271553    1.620955
     27          1           0       -2.481786   -1.094744   -0.500001
     28          1           0       -0.503912   -3.897258    1.955064
     29          1           0        1.304387   -2.635604    0.659852
     30          1           0       -1.921053    3.221612    3.161299
     31          1           0       -2.827570    4.743732    3.250324
     32          1           0       -1.109339    4.766038    2.824099
     33          1           0       -3.402157    3.550269    1.130255
     34          1           0       -2.615804    5.081308    0.782232
     35          1           0       -1.953362    1.196433    0.338007
     36          1           0       -0.087660    4.946849   -0.145000
     37          1           0        1.382375    3.229620   -1.334221
     38          1           0        4.708651    1.245931    2.469331
     39          1           0        4.554414   -0.495187    2.824642
     40          1           0        6.084627    0.342496    3.111919
     41          1           0        6.268841   -1.001036    1.023545
     42          1           0        6.416959    0.717456    0.671851
     43          1           0        2.666893    0.326434    1.023339
     44          1           0        5.660886   -0.719101   -1.761640
     45          1           0        3.436084   -0.761200   -3.012861
     46          8           0       -0.084444   -0.354173   -3.178351
     47          1           0       -0.312102   -1.232914   -3.542776
     48          1           0       -0.290996    0.346209   -3.828670
     49         12           0        0.542787   -0.052759   -1.283409
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553937   0.000000
     3  C    2.540598   1.502481   0.000000
     4  C    3.594315   2.639298   1.385026   0.000000
     5  N    3.263256   2.556569   1.403153   2.205788   0.000000
     6  C    4.402174   3.694235   2.259734   2.208317   1.363224
     7  N    4.593950   3.770873   2.291064   1.412287   2.220813
     8  C    6.996065   7.553966   7.104655   6.481495   7.613229
     9  C    7.047817   7.309464   6.782536   5.929949   7.442490
    10  C    6.855371   6.876198   6.077232   5.055045   6.599692
    11  C    5.922681   5.743192   4.817607   3.719101   5.333886
    12  N    7.985986   7.917881   6.939447   5.828906   7.270257
    13  C    7.873520   7.606287   6.442856   5.260504   6.618307
    14  N    6.678403   6.304545   5.120975   3.912792   5.362614
    15  C    9.117429   9.172313   7.924367   7.636753   6.939086
    16  C    9.679785   9.489570   8.120963   7.696688   7.120842
    17  C    8.887833   8.526303   7.087262   6.510235   6.199343
    18  C    7.704297   7.351440   5.914451   5.254163   5.174567
    19  N    9.509144   8.932219   7.444314   6.756580   6.611762
    20  C    8.843466   8.128050   6.625582   5.788598   5.974343
    21  N    7.683967   7.075995   5.584691   4.714193   5.022158
    22  H    1.095034   2.183037   3.477387   4.531294   4.247221
    23  H    1.096249   2.201968   2.811961   3.500729   3.631177
    24  H    1.097399   2.211440   2.837834   4.003395   3.065871
    25  H    2.179871   1.095356   2.121963   2.798697   3.417750
    26  H    2.183981   1.098424   2.144161   3.390472   2.809203
    27  H    4.001759   3.063170   2.214988   1.078927   3.261731
    28  H    3.333553   2.842073   2.152538   3.187897   1.014555
    29  H    5.274478   4.668120   3.293827   3.258579   2.161503
    30  H    6.049958   6.707077   6.298105   5.828138   6.752356
    31  H    7.414845   8.093004   7.814804   7.275272   8.407956
    32  H    7.759400   8.305731   7.723805   7.063172   8.074013
    33  H    6.496600   6.743634   6.393555   5.602633   7.228916
    34  H    8.099095   8.319993   7.789524   6.865612   8.468776
    35  H    4.931913   4.730341   3.926147   2.907607   4.625723
    36  H    8.883964   8.884986   7.934323   6.840196   8.247502
    37  H    8.758822   8.427578   7.174042   5.984177   7.207494
    38  H    9.001440   9.126941   7.896696   7.500837   7.065869
    39  H    8.229214   8.321474   7.132918   6.998434   6.079774
    40  H    9.929952  10.068781   8.872319   8.660009   7.841388
    41  H   10.005309   9.764221   8.413505   8.107404   7.294518
    42  H   10.638103  10.447002   9.058395   8.535640   8.121142
    43  H    7.048165   6.884869   5.530868   4.953614   4.845446
    44  H   10.437249   9.825932   8.341037   7.681561   7.461388
    45  H    9.335377   8.470870   6.983031   6.078298   6.430152
    46  O    7.434090   6.394577   5.111333   3.846328   5.311207
    47  H    7.432824   6.241635   5.015191   3.871130   5.218433
    48  H    8.136732   7.123066   5.911293   4.592901   6.216787
    49  Mg   6.415634   5.694153   4.275905   3.102167   4.217086
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350811   0.000000
     8  C    7.360807   6.661816   0.000000
     9  C    7.100889   6.164947   1.553367   0.000000
    10  C    6.043618   5.039467   2.547996   1.503752   0.000000
    11  C    4.751145   3.680718   3.517024   2.635303   1.384400
    12  N    6.485274   5.501362   3.385264   2.563656   1.402958
    13  C    5.655816   4.673085   4.482103   3.699630   2.260415
    14  N    4.459878   3.387687   4.582770   3.771488   2.291472
    15  C    5.980434   6.442417   8.270343   8.651990   7.604861
    16  C    5.987977   6.366591   9.010276   9.147534   7.926801
    17  C    4.944061   5.137044   8.378893   8.294793   6.963325
    18  C    3.906555   3.924575   7.187306   7.041490   5.705357
    19  N    5.287201   5.350983   9.214945   8.918669   7.491592
    20  C    4.616155   4.421323   8.695604   8.207456   6.733841
    21  N    3.668156   3.359155   7.431937   6.991067   5.547007
    22  H    5.445142   5.622385   7.620404   7.697177   7.657914
    23  H    4.526435   4.496280   5.933971   6.022462   5.941818
    24  H    4.239075   4.724773   7.285673   7.503997   7.246708
    25  H    4.371133   4.135639   7.535350   7.124070   6.771979
    26  H    4.068902   4.371893   8.633121   8.402488   7.929482
    27  H    3.235824   2.189097   6.209546   5.450471   4.648989
    28  H    2.119065   3.194395   8.284770   8.246583   7.467264
    29  H    1.078633   2.168563   7.888725   7.713401   6.579350
    30  H    6.602593   6.039621   1.096257   2.200665   2.822610
    31  H    8.271647   7.587157   1.095179   2.182879   3.483262
    32  H    7.684798   7.039792   1.097031   2.208610   2.839997
    33  H    7.050566   6.082536   2.176804   1.095722   2.123384
    34  H    8.067882   7.069233   2.183285   1.098228   2.142915
    35  H    4.273080   3.216980   3.829258   3.053233   2.213190
    36  H    7.451089   6.498601   3.532432   2.852697   2.152710
    37  H    6.113391   5.207984   5.384453   4.673318   3.293647
    38  H    6.101419   6.373917   7.379438   7.800309   6.808916
    39  H    5.240293   5.867008   8.105923   8.520156   7.512726
    40  H    6.954224   7.489218   9.012368   9.508325   8.534171
    41  H    6.215950   6.763640   9.954351  10.091408   8.858838
    42  H    6.944971   7.198579   9.376868   9.496047   8.274721
    43  H    3.719711   3.764580   6.332100   6.347397   5.124068
    44  H    6.157251   6.274670  10.177911   9.878830   8.445496
    45  H    5.104043   4.788385   9.348568   8.709770   7.213350
    46  O    4.327500   3.217630   7.696002   6.669139   5.308438
    47  H    4.344586   3.355473   8.461434   7.439757   6.133913
    48  H    5.259986   4.090866   7.786491   6.629106   5.294886
    49  Mg   3.064235   2.052749   6.382244   5.677025   4.266023
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204883   0.000000
    13  C    2.208289   1.363840   0.000000
    14  N    1.412295   2.221211   1.351325   0.000000
    15  C    7.149794   7.135715   6.385504   6.371537   0.000000
    16  C    7.361001   7.321409   6.348116   6.343667   1.543366
    17  C    6.261989   6.386738   5.267876   5.137835   2.541009
    18  C    4.922428   5.275889   4.170201   3.860168   3.059882
    19  N    6.708272   6.847678   5.586929   5.438877   3.874841
    20  C    5.838876   6.173228   4.840836   4.533181   4.776002
    21  N    4.605036   5.131913   3.854973   3.378337   4.441693
    22  H    6.800611   8.858769   8.829330   7.646571  10.156619
    23  H    5.133006   7.129972   7.154644   6.035129   8.854617
    24  H    6.315817   8.282515   8.108414   6.950425   8.544592
    25  H    5.681012   7.881537   7.644771   6.347746   9.928159
    26  H    6.755687   8.925925   8.532038   7.210814   9.657010
    27  H    3.366539   5.510575   5.062911   3.741648   8.362126
    28  H    6.247164   8.142156   7.508274   6.290038   7.107411
    29  H    5.351435   6.835678   5.899663   4.846549   5.199494
    30  H    3.385442   3.792894   4.641876   4.481526   7.763494
    31  H    4.472187   4.340195   5.509412   5.614320   9.244620
    32  H    3.908135   3.222619   4.335757   4.702530   7.773295
    33  H    2.822519   3.396081   4.359090   4.143041   9.319715
    34  H    3.424550   2.752908   4.037200   4.379626   9.343119
    35  H    1.077699   3.259711   3.234600   2.187586   7.536060
    36  H    3.187250   1.014692   2.119292   3.194793   7.528898
    37  H    3.259555   2.160230   1.078769   2.171387   6.139373
    38  H    6.511076   6.282620   5.654805   5.791440   1.096981
    39  H    6.933511   7.240907   6.506778   6.276914   1.097034
    40  H    8.154594   8.042586   7.362632   7.415816   1.094401
    41  H    8.194868   8.316342   7.296871   7.178335   2.172475
    42  H    7.841642   7.504625   6.555262   6.759816   2.172348
    43  H    4.407580   4.840264   3.934194   3.582470   2.923787
    44  H    7.689715   7.735716   6.470537   6.392987   4.336092
    45  H    6.284932   6.646343   5.284010   4.958336   5.828685
    46  O    4.188853   5.249879   4.148404   3.293389   7.753971
    47  H    4.945849   6.178516   5.104209   4.169927   8.288815
    48  H    4.349405   5.126629   4.091902   3.466409   8.347940
    49  Mg   3.070149   4.239395   3.102334   2.053737   5.989893
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505167   0.000000
    18  C    2.641361   1.385031   0.000000
    19  N    2.562034   1.404405   2.206530   0.000000
    20  C    3.700503   2.261647   2.209849   1.363968   0.000000
    21  N    3.775713   2.292126   1.414124   2.220557   1.349995
    22  H   10.752498   9.978993   8.799198  10.595403   9.916392
    23  H    9.476512   8.678774   7.428309   9.359161   8.681699
    24  H    9.187175   8.529824   7.438536   9.240506   8.715701
    25  H   10.189542   9.133478   7.902312   9.457246   8.537944
    26  H    9.922859   8.990632   7.908811   9.335843   8.565247
    27  H    8.393681   7.143420   5.843528   7.319189   6.245210
    28  H    7.366861   6.601532   5.707415   7.074638   6.581478
    29  H    5.117509   4.156804   3.323659   4.524267   4.058482
    30  H    8.578669   7.974990   6.757299   8.877853   8.389260
    31  H   10.046436   9.454655   8.268154  10.307502   9.786400
    32  H    8.545804   8.032904   6.949128   8.922545   8.528746
    33  H    9.799526   8.873598   7.558832   9.447767   8.641102
    34  H    9.784533   8.936190   7.738962   9.498127   8.781329
    35  H    7.793139   6.681670   5.301716   7.130854   6.219406
    36  H    7.742686   6.921445   5.927189   7.398352   6.822075
    37  H    5.915690   4.852854   3.969115   5.042888   4.384004
    38  H    2.197182   2.829308   3.018781   4.185733   4.912678
    39  H    2.197310   2.827278   3.044162   4.160329   4.895038
    40  H    2.173505   3.476854   4.140622   4.711207   5.738006
    41  H    1.099651   2.137118   3.342109   2.835358   4.063721
    42  H    1.099708   2.137294   3.316057   2.869978   4.081868
    43  H    3.066379   2.216647   1.078341   3.262829   3.235680
    44  H    2.848840   2.154775   3.189281   1.014911   2.119117
    45  H    4.672946   3.294761   3.261311   2.159823   1.078821
    46  O    7.154460   5.658602   4.697670   5.193412   3.844771
    47  H    7.639330   6.145836   5.256403   5.586749   4.241100
    48  H    7.717584   6.228001   5.306879   5.705466   4.364882
    49  Mg   5.652085   4.244202   3.030568   4.248594   3.130438
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.765327   0.000000
    23  H    7.442757   1.773229   0.000000
    24  H    7.583591   1.768514   1.777415   0.000000
    25  H    7.486257   2.501715   2.541035   3.102888   0.000000
    26  H    7.619004   2.503404   3.099877   2.556308   1.757002
    27  H    5.176804   4.811213   3.747009   4.626456   2.824488
    28  H    5.706628   4.211492   3.906556   2.861910   3.850722
    29  H    3.269501   6.315332   5.418996   4.945347   5.410439
    30  H    7.077556   6.695437   5.001506   6.266590   6.790602
    31  H    8.517981   7.909944   6.324943   7.749303   8.011510
    32  H    7.322376   8.449446   6.730324   7.938859   8.372331
    33  H    7.401800   7.047289   5.470123   7.081540   6.435726
    34  H    7.640230   8.715719   7.072213   8.586809   8.068450
    35  H    4.955612   5.781442   4.161137   5.414505   4.624747
    36  H    5.870125   9.732503   7.988835   9.166213   8.839445
    37  H    3.634557   9.747466   8.094113   8.931455   8.510813
    38  H    4.398302  10.038750   8.611373   8.507014   9.811253
    39  H    4.403795   9.250938   8.039836   7.594653   9.137881
    40  H    5.505485  10.940724   9.682679   9.286988  10.865441
    41  H    4.332047  11.061306   9.915420   9.446334  10.521848
    42  H    4.323150  11.716434  10.374898  10.181891  11.100602
    43  H    2.188284   8.134881   6.692202   6.753812   7.465027
    44  H    3.194011  11.517977  10.326456  10.141307  10.361406
    45  H    2.170536  10.381136   9.213345   9.289588   8.790832
    46  O    3.383117   8.351542   7.206340   7.789704   6.317505
    47  H    3.925817   8.304533   7.337869   7.804450   6.141971
    48  H    3.997555   9.021423   7.833204   8.559950   6.940439
    49  Mg   2.050796   7.443204   6.091258   6.580543   5.881414
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.896582   0.000000
    28  H    2.793229   4.218223   0.000000
    29  H    4.935391   4.249072   2.557204   0.000000
    30  H    7.764717   5.687748   7.358098   7.139166   0.000000
    31  H    9.171157   6.947828   9.041228   8.845238   1.773852
    32  H    9.365648   6.876192   8.727798   8.080492   1.777030
    33  H    7.838643   5.008090   8.034040   7.787032   2.535119
    34  H    9.411899   6.309177   9.297864   8.656420   3.098565
    35  H    5.764594   2.496194   5.537280   5.039943   3.474676
    36  H    9.904987   6.508358   9.099548   7.751076   4.155646
    37  H    9.299216   5.858992   8.072785   6.195423   5.578746
    38  H    9.722641   8.123920   7.340823   5.470790   6.952347
    39  H    8.754736   7.805180   6.157672   4.453131   7.473929
    40  H   10.520439   9.407181   7.919765   6.142671   8.507800
    41  H   10.084350   8.882761   7.424690   5.239264   9.459129
    42  H   10.921274   9.156690   8.416691   6.114046   9.054866
    43  H    7.518545   5.554206   5.362993   3.280582   5.831139
    44  H   10.173312   8.248391   7.868882   5.340009   9.861560
    45  H    8.861233   6.437927   7.073804   4.641804   9.092962
    46  O    6.957786   3.670048   6.251508   4.676064   7.506699
    47  H    6.673736   3.739666   6.112427   4.716212   8.208298
    48  H    7.732269   4.237446   7.176623   5.619900   7.732057
    49  Mg   6.374306   3.293555   5.134536   3.320751   6.045448
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770447   0.000000
    33  H    2.499840   3.099067   0.000000
    34  H    2.500055   2.556961   1.756005   0.000000
    35  H    4.672169   4.431151   2.875275   3.965907   0.000000
    36  H    4.367676   3.145166   3.816098   2.696173   4.216605
    37  H    6.405796   5.085355   5.391494   4.888104   4.249392
    38  H    8.345011   6.809260   8.537465   8.438250   6.994813
    39  H    9.062074   7.730368   9.085356   9.310250   7.169106
    40  H    9.940689   8.450071  10.208617  10.177488   8.545938
    41  H   10.986610   9.536177  10.688965  10.769868   8.538352
    42  H   10.407725   8.812965  10.229859  10.032258   8.390658
    43  H    7.393316   6.100225   6.872984   7.111529   4.751140
    44  H   11.270148   9.846405  10.427336  10.422074   8.127396
    45  H   10.429052   9.234789   9.083816   9.228379   6.641293
    46  O    8.651083   7.955901   6.694473   7.185990   4.273407
    47  H    9.391171   8.784082   7.366444   7.992630   4.863737
    48  H    8.711175   8.028941   6.673549   7.006163   4.565911
    49  Mg   7.410828   6.543848   5.862608   6.371987   3.228038
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554237   0.000000
    38  H    6.598191   5.428272   0.000000
    39  H    7.744894   6.421227   1.783683   0.000000
    40  H    8.360903   7.086241   1.767037   1.767991   0.000000
    41  H    8.783390   6.880048   3.094083   2.537537   2.490044
    42  H    7.801608   5.973469   2.535455   3.094202   2.490977
    43  H    5.504618   3.954310   2.665548   2.735414   4.005412
    44  H    8.231786   5.837872   4.761219   4.723176   5.005808
    45  H    7.295425   4.791889   5.975151   5.949610   6.763568
    46  O    6.107542   4.289050   7.578285   7.587807   8.838002
    47  H    7.055830   5.259579   8.215720   8.048057   9.364028
    48  H    5.897174   4.163713   8.091402   8.273603   9.424455
    49  Mg   5.166191   3.388437   5.755352   5.758904   7.084287
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760353   0.000000
    43  H    3.838777   3.786745   0.000000
    44  H    2.864672   2.925273   4.220574   0.000000
    45  H    4.937064   4.964791   4.250354   2.552856   0.000000
    46  O    7.644514   7.631559   5.068262   5.928665   3.547841
    47  H    8.013355   8.176019   5.670571   6.254042   3.814737
    48  H    8.269856   8.086358   5.682560   6.390024   3.972785
    49  Mg   6.245715   6.238764   3.158591   5.183402   3.444425
                   46         47         48         49
    46  O    0.000000
    47  H    0.978171   0.000000
    48  H    0.977810   1.604933   0.000000
    49  Mg   2.018682   2.688557   2.707900   0.000000
 Stoichiometry    C15H26MgN6O(2+)
 Framework group  C1[X(C15H26MgN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.345143   -3.000380   -1.794858
      2          6           0        3.865313   -3.441386   -0.384186
      3          6           0        2.505929   -2.898653   -0.045120
      4          6           0        2.099845   -1.852229    0.766291
      5          7           0        1.321160   -3.374802   -0.626878
      6          6           0        0.265618   -2.636182   -0.181175
      7          7           0        0.700661   -1.684476    0.673041
      8          6           0        3.111283    3.879910   -2.084911
      9          6           0        3.171081    3.833506   -0.533389
     10          6           0        1.976996    3.154261    0.078213
     11          6           0        1.749966    1.835272    0.432175
     12          7           0        0.766789    3.807345    0.356010
     13          6           0       -0.132835    2.910198    0.851856
     14          7           0        0.431252    1.683838    0.914502
     15          6           0       -4.128192    0.047085   -3.224216
     16          6           0       -4.920164   -0.201110   -1.923002
     17          6           0       -4.039801   -0.262561   -0.703693
     18          6           0       -2.676036   -0.089987   -0.534359
     19          7           0       -4.524323   -0.533365    0.586367
     20          6           0       -3.489180   -0.522144    1.474489
     21          7           0       -2.334719   -0.253971    0.828124
     22          1           0        5.343505   -3.405608   -1.990212
     23          1           0        4.401175   -1.908222   -1.871103
     24          1           0        3.679006   -3.366271   -2.586483
     25          1           0        4.577804   -3.091537    0.370644
     26          1           0        3.859948   -4.538021   -0.321760
     27          1           0        2.714355   -1.239281    1.407194
     28          1           0        1.261745   -4.154842   -1.272888
     29          1           0       -0.758145   -2.803851   -0.476547
     30          1           0        3.068452    2.870026   -2.509269
     31          1           0        4.006272    4.375330   -2.476028
     32          1           0        2.237324    4.439232   -2.441045
     33          1           0        4.074235    3.297053   -0.221721
     34          1           0        3.265165    4.853242   -0.136660
     35          1           0        2.434408    1.006495    0.354053
     36          1           0        0.592729    4.797127    0.215887
     37          1           0       -1.140741    3.164663    1.140155
     38          1           0       -3.593913    1.004677   -3.193728
     39          1           0       -3.404466   -0.755152   -3.414266
     40          1           0       -4.815032    0.080762   -4.075586
     41          1           0       -5.483544   -1.141312   -2.011622
     42          1           0       -5.666735    0.595663   -1.792070
     43          1           0       -1.940781    0.146939   -1.286745
     44          1           0       -5.496060   -0.709564    0.820300
     45          1           0       -3.601950   -0.704166    2.531847
     46          8           0       -0.195537   -0.324727    3.448118
     47          1           0       -0.073246   -1.183894    3.899445
     48          1           0       -0.121230    0.408934    4.090250
     49         12           0       -0.384294   -0.123849    1.448345
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2039609      0.1558360      0.1182718

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.44669 -14.61929 -14.61748 -14.61614 -14.58030
 Alpha  occ. eigenvalues --  -14.57797 -14.57705 -10.49786 -10.49495 -10.49335
 Alpha  occ. eigenvalues --  -10.46165 -10.45906 -10.45650 -10.43984 -10.43856
 Alpha  occ. eigenvalues --  -10.43563 -10.39399 -10.39030 -10.38885 -10.35682
 Alpha  occ. eigenvalues --  -10.35468 -10.35164  -1.31732  -1.25981  -1.25810
 Alpha  occ. eigenvalues --   -1.25610  -1.11830  -1.11620  -1.11421  -1.01012
 Alpha  occ. eigenvalues --   -1.00715  -1.00498  -0.93999  -0.93804  -0.93561
 Alpha  occ. eigenvalues --   -0.85732  -0.85627  -0.85283  -0.84809  -0.84300
 Alpha  occ. eigenvalues --   -0.83552  -0.83381  -0.82093  -0.81699  -0.81179
 Alpha  occ. eigenvalues --   -0.76403  -0.76099  -0.75892  -0.72475  -0.69075
 Alpha  occ. eigenvalues --   -0.68732  -0.68510  -0.67767  -0.67295  -0.66980
 Alpha  occ. eigenvalues --   -0.66065  -0.65978  -0.65196  -0.64399  -0.63963
 Alpha  occ. eigenvalues --   -0.63836  -0.63206  -0.62539  -0.62179  -0.62056
 Alpha  occ. eigenvalues --   -0.59829  -0.58073  -0.57732  -0.56660  -0.56518
 Alpha  occ. eigenvalues --   -0.55867  -0.54708  -0.54328  -0.54229  -0.53982
 Alpha  occ. eigenvalues --   -0.53524  -0.53152  -0.52661  -0.52604  -0.52392
 Alpha  occ. eigenvalues --   -0.46202  -0.45827  -0.45554
 Alpha virt. eigenvalues --   -0.23590  -0.22762  -0.22359  -0.22266  -0.18524
 Alpha virt. eigenvalues --   -0.18323  -0.17969  -0.16721  -0.16322  -0.16112
 Alpha virt. eigenvalues --   -0.12318  -0.12036  -0.11872  -0.11079  -0.09958
 Alpha virt. eigenvalues --   -0.09509  -0.08454  -0.07778  -0.07555  -0.06589
 Alpha virt. eigenvalues --   -0.06186  -0.04934  -0.04559  -0.04248  -0.03894
 Alpha virt. eigenvalues --   -0.03474  -0.03275  -0.02523  -0.01854  -0.01606
 Alpha virt. eigenvalues --   -0.01145  -0.00699  -0.00620   0.00415   0.00995
 Alpha virt. eigenvalues --    0.01292   0.02060   0.02383   0.02425   0.02621
 Alpha virt. eigenvalues --    0.02899   0.03218   0.03498   0.04090   0.04455
 Alpha virt. eigenvalues --    0.04795   0.05282   0.05507   0.05989   0.06249
 Alpha virt. eigenvalues --    0.06662   0.08358   0.08679   0.09127   0.09818
 Alpha virt. eigenvalues --    0.10161   0.10768   0.10865   0.10956   0.11929
 Alpha virt. eigenvalues --    0.12131   0.12488   0.12702   0.13074   0.13290
 Alpha virt. eigenvalues --    0.13864   0.14308   0.14906   0.15089   0.15679
 Alpha virt. eigenvalues --    0.16241   0.16863   0.17121   0.18658   0.19438
 Alpha virt. eigenvalues --    0.19768   0.20792   0.21775   0.22507   0.23161
 Alpha virt. eigenvalues --    0.23227   0.23888   0.24534   0.25374   0.26083
 Alpha virt. eigenvalues --    0.26222   0.26467   0.27703   0.27962   0.28582
 Alpha virt. eigenvalues --    0.29028   0.29514   0.30266   0.30742   0.31475
 Alpha virt. eigenvalues --    0.31771   0.32094   0.32967   0.33176   0.34194
 Alpha virt. eigenvalues --    0.35762   0.36425   0.37893   0.39109   0.41479
 Alpha virt. eigenvalues --    0.42421   0.43687   0.44368   0.47473   0.47936
 Alpha virt. eigenvalues --    0.49226   0.49881   0.51867   0.53539   0.55445
 Alpha virt. eigenvalues --    0.57143   0.58907   0.59781   0.61310   0.62268
 Alpha virt. eigenvalues --    0.62955   0.65324   0.66556   0.67543   0.68189
 Alpha virt. eigenvalues --    0.69194   0.71700   0.73478   0.73650   0.74778
 Alpha virt. eigenvalues --    0.76429   0.77571   0.83829   0.85305   0.86734
 Alpha virt. eigenvalues --    0.88561   0.89533   0.90936   0.91665   0.92882
 Alpha virt. eigenvalues --    0.93368   0.93575   0.94287   0.94508   0.94775
 Alpha virt. eigenvalues --    0.95531   0.96383   0.97006   0.97127   0.97554
 Alpha virt. eigenvalues --    0.98207   0.98693   0.98935   0.99363   0.99846
 Alpha virt. eigenvalues --    1.01399   1.03399   1.06861   1.10466   1.12165
 Alpha virt. eigenvalues --    1.13258   1.20634   1.22019   1.23386   1.28915
 Alpha virt. eigenvalues --    1.30727   1.32660   1.33520   1.36330   1.38106
 Alpha virt. eigenvalues --    1.39192   1.50155   1.52181   1.52438   8.52136
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.310526   0.326632  -0.075288  -0.011652  -0.002204   0.000461
     2  C    0.326632   5.249384   0.326819  -0.049005  -0.036753   0.003624
     3  C   -0.075288   0.326819   4.800064   0.470574   0.376771  -0.106793
     4  C   -0.011652  -0.049005   0.470574   5.439335  -0.062813  -0.190227
     5  N   -0.002204  -0.036753   0.376771  -0.062813   6.479439   0.435910
     6  C    0.000461   0.003624  -0.106793  -0.190227   0.435910   5.154730
     7  N   -0.000522   0.000645  -0.095243   0.380733  -0.082951   0.476586
     8  C    0.000000   0.000000   0.000000   0.000006   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001  -0.000001   0.000000  -0.000001
    10  C   -0.000002   0.000001  -0.000006   0.000171  -0.000004  -0.000017
    11  C    0.000033   0.000025   0.000230   0.001926  -0.000121   0.000077
    12  N    0.000000   0.000000   0.000000  -0.000009   0.000000   0.000001
    13  C    0.000000   0.000000   0.000012   0.000179   0.000000  -0.000003
    14  N    0.000000   0.000000  -0.000199   0.000273   0.000009  -0.000108
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000013
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000045
    17  C    0.000000   0.000000   0.000001  -0.000008  -0.000001   0.000340
    18  C    0.000000   0.000000  -0.000061   0.000107  -0.000050  -0.001012
    19  N    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000142
    20  C    0.000000   0.000000  -0.000003  -0.000022   0.000001   0.000467
    21  N    0.000000   0.000001   0.000097  -0.000143   0.000052   0.005747
    22  H    0.373701  -0.027213   0.005571  -0.000071   0.000067  -0.000002
    23  H    0.375746  -0.037412  -0.003025   0.002515  -0.000323  -0.000036
    24  H    0.374939  -0.035248  -0.004370   0.000257   0.002364   0.000092
    25  H   -0.035280   0.378129  -0.030488  -0.000577   0.002905   0.000135
    26  H   -0.038930   0.361576  -0.018160   0.002600  -0.005708   0.000440
    27  H    0.000325  -0.001919  -0.018438   0.335792   0.002232   0.006672
    28  H    0.000209  -0.004930  -0.015742   0.010954   0.294328  -0.026700
    29  H   -0.000006  -0.000384  -0.004426   0.006682  -0.023223   0.328420
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000012   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000011  -0.000022   0.000392   0.005632   0.000001   0.000126
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000  -0.000002   0.000003   0.000002  -0.000240
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    45  H    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000040
    46  O    0.000000   0.000000  -0.000118   0.000369   0.000003  -0.000284
    47  H    0.000000   0.000000   0.000012   0.000011   0.000000  -0.000043
    48  H    0.000000   0.000000   0.000001  -0.000017   0.000000  -0.000002
    49  Mg  -0.000035  -0.001148  -0.000420  -0.000185  -0.002353  -0.006958
               7          8          9         10         11         12
     1  C   -0.000522   0.000000   0.000000  -0.000002   0.000033   0.000000
     2  C    0.000645   0.000000   0.000000   0.000001   0.000025   0.000000
     3  C   -0.095243   0.000000   0.000001  -0.000006   0.000230   0.000000
     4  C    0.380733   0.000006  -0.000001   0.000171   0.001926  -0.000009
     5  N   -0.082951   0.000000   0.000000  -0.000004  -0.000121   0.000000
     6  C    0.476586   0.000000  -0.000001  -0.000017   0.000077   0.000001
     7  N    6.646255   0.000001  -0.000002   0.000029   0.003891   0.000001
     8  C    0.000001   5.310183   0.325005  -0.073411  -0.011481  -0.003594
     9  C   -0.000002   0.325005   5.251199   0.321471  -0.055585  -0.032795
    10  C    0.000029  -0.073411   0.321471   4.825667   0.465521   0.380989
    11  C    0.003891  -0.011481  -0.055585   0.465521   5.396677  -0.057878
    12  N    0.000001  -0.003594  -0.032795   0.380989  -0.057878   6.463059
    13  C    0.000003   0.000174   0.005134  -0.106444  -0.196660   0.437169
    14  N   -0.014126  -0.000437   0.000329  -0.093951   0.380225  -0.082601
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000214   0.000000   0.000000   0.000001  -0.000031   0.000002
    18  C    0.001235   0.000000   0.000002  -0.000036  -0.000099  -0.000023
    19  N    0.000015   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C   -0.000495   0.000000   0.000000   0.000002  -0.000036   0.000002
    21  N   -0.016820   0.000000   0.000001   0.000087  -0.000055   0.000016
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000060   0.000000   0.000001  -0.000002   0.000006   0.000000
    24  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000165   0.000000   0.000000   0.000000   0.000003   0.000000
    26  H   -0.000186   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.020118   0.000000  -0.000002   0.000070  -0.001665   0.000000
    28  H    0.004798   0.000000   0.000000   0.000000  -0.000001   0.000000
    29  H   -0.015517   0.000000   0.000000   0.000000  -0.000001   0.000000
    30  H    0.000000   0.376784  -0.036455  -0.004696   0.003162  -0.000105
    31  H    0.000000   0.372999  -0.027235   0.005862  -0.000071   0.000035
    32  H    0.000000   0.376716  -0.036929  -0.002340   0.000425   0.001506
    33  H    0.000000  -0.035808   0.378731  -0.030651  -0.000030   0.002266
    34  H    0.000000  -0.038742   0.361913  -0.018173   0.003316  -0.005322
    35  H   -0.000647   0.000148  -0.001356  -0.018454   0.344794   0.002161
    36  H    0.000000   0.000007  -0.005186  -0.016050   0.011263   0.294451
    37  H   -0.000002  -0.000004  -0.000364  -0.004111   0.006634  -0.022308
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000040   0.000000   0.000000  -0.000025   0.000044   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000004   0.000000   0.000000   0.000000   0.000001   0.000000
    46  O   -0.010189   0.000000   0.000000  -0.000126  -0.000691   0.000004
    47  H    0.000291   0.000000   0.000000   0.000000  -0.000003   0.000000
    48  H    0.000185   0.000000   0.000000  -0.000001  -0.000039   0.000002
    49  Mg   0.142025  -0.000117  -0.001382  -0.003046   0.002997  -0.003137
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000012  -0.000199   0.000000   0.000000   0.000001  -0.000061
     4  C    0.000179   0.000273   0.000000   0.000000  -0.000008   0.000107
     5  N    0.000000   0.000009   0.000000   0.000000  -0.000001  -0.000050
     6  C   -0.000003  -0.000108  -0.000013   0.000045   0.000340  -0.001012
     7  N    0.000003  -0.014126   0.000000  -0.000001  -0.000214   0.001235
     8  C    0.000174  -0.000437   0.000000   0.000000   0.000000   0.000000
     9  C    0.005134   0.000329   0.000000   0.000000   0.000000   0.000002
    10  C   -0.106444  -0.093951   0.000000   0.000000   0.000001  -0.000036
    11  C   -0.196660   0.380225   0.000000   0.000000  -0.000031  -0.000099
    12  N    0.437169  -0.082601   0.000000   0.000000   0.000002  -0.000023
    13  C    5.165113   0.478368  -0.000005   0.000017   0.000333  -0.000154
    14  N    0.478368   6.648227  -0.000001   0.000001  -0.000116   0.001879
    15  C   -0.000005  -0.000001   5.286220   0.331800  -0.064141   0.005909
    16  C    0.000017   0.000001   0.331800   5.216178   0.333631  -0.080052
    17  C    0.000333  -0.000116  -0.064141   0.333631   4.819887   0.492597
    18  C   -0.000154   0.001879   0.005909  -0.080052   0.492597   5.424419
    19  N   -0.000047   0.000005   0.003526  -0.027354   0.365096  -0.071601
    20  C    0.000259  -0.000266  -0.000517   0.003802  -0.095970  -0.189647
    21  N    0.002853  -0.015769  -0.000575   0.003223  -0.093522   0.339960
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000014   0.000102   0.000000   0.000000   0.000000   0.000001
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    29  H    0.000000   0.000001  -0.000004  -0.000006  -0.000071   0.001379
    30  H    0.000006  -0.000062   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000001  -0.000001   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000022   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000112   0.000166   0.000000   0.000000   0.000000   0.000000
    34  H    0.000408  -0.000197   0.000000   0.000000   0.000000   0.000000
    35  H    0.006407  -0.021482   0.000000   0.000000   0.000000  -0.000008
    36  H   -0.026178   0.004736   0.000000   0.000000   0.000000   0.000000
    37  H    0.329836  -0.015602   0.000000  -0.000002  -0.000085   0.000022
    38  H    0.000001   0.000000   0.374328  -0.033542  -0.006757   0.005417
    39  H    0.000000   0.000000   0.374254  -0.034076  -0.006369   0.004986
    40  H    0.000000   0.000000   0.367569  -0.022646   0.004093  -0.000208
    41  H    0.000000   0.000000  -0.036339   0.368150  -0.022955   0.000858
    42  H    0.000000   0.000000  -0.035497   0.369498  -0.024587  -0.000329
    43  H   -0.000174   0.000089   0.001924  -0.001804  -0.017822   0.342348
    44  H   -0.000001   0.000000   0.000065  -0.004043  -0.016277   0.010969
    45  H   -0.000033   0.000005   0.000001  -0.000278  -0.004184   0.006284
    46  O   -0.000368  -0.008306   0.000000   0.000000  -0.000001  -0.000197
    47  H    0.000005   0.000126   0.000000   0.000000   0.000000   0.000003
    48  H   -0.000035   0.000057   0.000000   0.000000   0.000000   0.000004
    49  Mg  -0.008001   0.147082   0.000532  -0.002127  -0.004563   0.003115
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373701   0.375746   0.374939
     2  C    0.000000   0.000000   0.000001  -0.027213  -0.037412  -0.035248
     3  C    0.000000  -0.000003   0.000097   0.005571  -0.003025  -0.004370
     4  C    0.000001  -0.000022  -0.000143  -0.000071   0.002515   0.000257
     5  N    0.000000   0.000001   0.000052   0.000067  -0.000323   0.002364
     6  C   -0.000142   0.000467   0.005747  -0.000002  -0.000036   0.000092
     7  N    0.000015  -0.000495  -0.016820   0.000000  -0.000060   0.000002
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001   0.000000   0.000001   0.000000
    10  C    0.000000   0.000002   0.000087   0.000000  -0.000002   0.000000
    11  C    0.000001  -0.000036  -0.000055   0.000000   0.000006   0.000000
    12  N    0.000000   0.000002   0.000016   0.000000   0.000000   0.000000
    13  C   -0.000047   0.000259   0.002853   0.000000   0.000000   0.000000
    14  N    0.000005  -0.000266  -0.015769   0.000000   0.000000   0.000000
    15  C    0.003526  -0.000517  -0.000575   0.000000   0.000000   0.000000
    16  C   -0.027354   0.003802   0.003223   0.000000   0.000000   0.000000
    17  C    0.365096  -0.095970  -0.093522   0.000000   0.000000   0.000000
    18  C   -0.071601  -0.189647   0.339960   0.000000   0.000000   0.000000
    19  N    6.476843   0.438944  -0.082394   0.000000   0.000000   0.000000
    20  C    0.438944   5.139033   0.488710   0.000000   0.000000   0.000000
    21  N   -0.082394   0.488710   6.697267   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.436170  -0.017824  -0.018032
    23  H    0.000000   0.000000   0.000000  -0.017824   0.496105  -0.022165
    24  H    0.000000   0.000000   0.000000  -0.018032  -0.022165   0.503632
    25  H    0.000000   0.000000   0.000000  -0.002004  -0.003043   0.002871
    26  H    0.000000   0.000000   0.000000  -0.002159   0.003137  -0.002975
    27  H    0.000000   0.000000  -0.000005   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000001  -0.000027   0.000017   0.000431
    29  H    0.000014  -0.000083  -0.000208   0.000000   0.000000   0.000002
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000011   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000005  -0.000062   0.000020   0.000000   0.000000   0.000000
    38  H   -0.000003   0.000010  -0.000002   0.000000   0.000000   0.000000
    39  H   -0.000004   0.000014  -0.000017   0.000000   0.000000   0.000000
    40  H   -0.000071   0.000004  -0.000004   0.000000   0.000000   0.000000
    41  H   -0.003847   0.000549  -0.000104   0.000000   0.000000   0.000000
    42  H   -0.003592   0.000584  -0.000094   0.000000   0.000000   0.000000
    43  H    0.001930   0.005773  -0.021635   0.000000   0.000000   0.000000
    44  H    0.294027  -0.025658   0.004885   0.000000   0.000000   0.000000
    45  H   -0.022745   0.329856  -0.016386   0.000000   0.000000   0.000000
    46  O    0.000027   0.000599  -0.007590   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000121   0.000056   0.000000   0.000000   0.000000
    48  H    0.000000  -0.000085   0.000044   0.000000   0.000000   0.000000
    49  Mg  -0.003076  -0.008272   0.136756  -0.000004   0.000183   0.000040
              25         26         27         28         29         30
     1  C   -0.035280  -0.038930   0.000325   0.000209  -0.000006   0.000000
     2  C    0.378129   0.361576  -0.001919  -0.004930  -0.000384   0.000000
     3  C   -0.030488  -0.018160  -0.018438  -0.015742  -0.004426   0.000000
     4  C   -0.000577   0.002600   0.335792   0.010954   0.006682   0.000000
     5  N    0.002905  -0.005708   0.002232   0.294328  -0.023223   0.000000
     6  C    0.000135   0.000440   0.006672  -0.026700   0.328420   0.000000
     7  N    0.000165  -0.000186  -0.020118   0.004798  -0.015517   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.376784
     9  C    0.000000   0.000000  -0.000002   0.000000   0.000000  -0.036455
    10  C    0.000000   0.000000   0.000070   0.000000   0.000000  -0.004696
    11  C    0.000003   0.000000  -0.001665  -0.000001  -0.000001   0.003162
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000105
    13  C    0.000000   0.000000  -0.000014   0.000000   0.000000   0.000006
    14  N    0.000000   0.000000   0.000102   0.000000   0.000001  -0.000062
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000006   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000  -0.000071   0.000000
    18  C    0.000000   0.000000   0.000001   0.000002   0.001379   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000014   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000  -0.000083   0.000000
    21  N    0.000000   0.000000  -0.000005   0.000001  -0.000208   0.000000
    22  H   -0.002004  -0.002159   0.000000  -0.000027   0.000000   0.000000
    23  H   -0.003043   0.003137   0.000000   0.000017   0.000000   0.000000
    24  H    0.002871  -0.002975   0.000000   0.000431   0.000002   0.000000
    25  H    0.475429  -0.023123   0.000660   0.000054   0.000001   0.000000
    26  H   -0.023123   0.491575   0.000052   0.000490  -0.000001   0.000000
    27  H    0.000660   0.000052   0.413729  -0.000045  -0.000054   0.000000
    28  H    0.000054   0.000490  -0.000045   0.366899   0.001131   0.000000
    29  H    0.000001  -0.000001  -0.000054   0.001131   0.416160   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.494042
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.018162
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.021216
    33  H    0.000000   0.000000  -0.000001   0.000000   0.000000  -0.003014
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003090
    35  H    0.000002   0.000000  -0.000137   0.000000   0.000000  -0.000043
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000013
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000  -0.000177   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000005   0.000000
    46  O    0.000000   0.000000  -0.000194   0.000000   0.000002   0.000000
    47  H    0.000000   0.000000  -0.000006   0.000000  -0.000001   0.000000
    48  H    0.000000   0.000000  -0.000006   0.000000   0.000000   0.000000
    49  Mg   0.000221   0.000114   0.001023   0.000914   0.005486   0.000167
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000011   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000  -0.000022   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000392   0.000000
     4  C    0.000000   0.000000   0.000012   0.000000   0.005632   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000126   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000647   0.000000
     8  C    0.372999   0.376716  -0.035808  -0.038742   0.000148   0.000007
     9  C   -0.027235  -0.036929   0.378731   0.361913  -0.001356  -0.005186
    10  C    0.005862  -0.002340  -0.030651  -0.018173  -0.018454  -0.016050
    11  C   -0.000071   0.000425  -0.000030   0.003316   0.344794   0.011263
    12  N    0.000035   0.001506   0.002266  -0.005322   0.002161   0.294451
    13  C   -0.000001  -0.000022   0.000112   0.000408   0.006407  -0.026178
    14  N   -0.000001   0.000000   0.000166  -0.000197  -0.021482   0.004736
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000008   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000011   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000  -0.000001   0.000000  -0.000137   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.018162  -0.021216  -0.003014   0.003090  -0.000043   0.000013
    31  H    0.440708  -0.018139  -0.002221  -0.002148   0.000002  -0.000016
    32  H   -0.018139   0.495320   0.002889  -0.002936   0.000003   0.000040
    33  H   -0.002221   0.002889   0.477413  -0.023943   0.000534   0.000043
    34  H   -0.002148  -0.002936  -0.023943   0.496968   0.000042   0.000929
    35  H    0.000002   0.000003   0.000534   0.000042   0.408274  -0.000040
    36  H   -0.000016   0.000040   0.000043   0.000929  -0.000040   0.366725
    37  H    0.000000   0.000001   0.000001  -0.000002  -0.000050   0.001129
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000   0.000031   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    49  Mg  -0.000008   0.000068   0.000231   0.000111   0.000112   0.000880
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C   -0.000001   0.000001   0.000004   0.000000   0.000001   0.000000
     7  N   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000364   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.004111   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.006634   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.022308   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.329836   0.000001   0.000000   0.000000   0.000000   0.000000
    14  N   -0.015602   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.374328   0.374254   0.367569  -0.036339  -0.035497
    16  C   -0.000002  -0.033542  -0.034076  -0.022646   0.368150   0.369498
    17  C   -0.000085  -0.006757  -0.006369   0.004093  -0.022955  -0.024587
    18  C    0.000022   0.005417   0.004986  -0.000208   0.000858  -0.000329
    19  N    0.000005  -0.000003  -0.000004  -0.000071  -0.003847  -0.003592
    20  C   -0.000062   0.000010   0.000014   0.000004   0.000549   0.000584
    21  N    0.000020  -0.000002  -0.000017  -0.000004  -0.000104  -0.000094
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000050   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.001129   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.415629   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.499243  -0.023995  -0.018706   0.003038  -0.003431
    39  H    0.000000  -0.023995   0.503012  -0.018643  -0.003453   0.003050
    40  H    0.000000  -0.018706  -0.018643   0.443501  -0.001687  -0.001664
    41  H    0.000000   0.003038  -0.003453  -0.001687   0.487761  -0.029304
    42  H    0.000000  -0.003431   0.003050  -0.001664  -0.029304   0.483130
    43  H   -0.000005   0.000135  -0.000086   0.000009   0.000091   0.000080
    44  H    0.000000   0.000001   0.000001  -0.000002   0.000220   0.000073
    45  H    0.000003   0.000000   0.000000   0.000000  -0.000001   0.000000
    46  O    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H   -0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mg   0.006131   0.000208   0.000275  -0.000018   0.000051   0.000125
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.000002   0.000000   0.000000  -0.000118   0.000012   0.000001
     4  C    0.000003   0.000000   0.000001   0.000369   0.000011  -0.000017
     5  N    0.000002   0.000000   0.000000   0.000003   0.000000   0.000000
     6  C   -0.000240  -0.000002  -0.000040  -0.000284  -0.000043  -0.000002
     7  N   -0.000040   0.000000   0.000004  -0.010189   0.000291   0.000185
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000025   0.000000   0.000000  -0.000126   0.000000  -0.000001
    11  C    0.000044   0.000000   0.000001  -0.000691  -0.000003  -0.000039
    12  N    0.000000   0.000000   0.000000   0.000004   0.000000   0.000002
    13  C   -0.000174  -0.000001  -0.000033  -0.000368   0.000005  -0.000035
    14  N    0.000089   0.000000   0.000005  -0.008306   0.000126   0.000057
    15  C    0.001924   0.000065   0.000001   0.000000   0.000000   0.000000
    16  C   -0.001804  -0.004043  -0.000278   0.000000   0.000000   0.000000
    17  C   -0.017822  -0.016277  -0.004184  -0.000001   0.000000   0.000000
    18  C    0.342348   0.010969   0.006284  -0.000197   0.000003   0.000004
    19  N    0.001930   0.294027  -0.022745   0.000027   0.000000   0.000000
    20  C    0.005773  -0.025658   0.329856   0.000599  -0.000121  -0.000085
    21  N   -0.021635   0.004885  -0.016386  -0.007590   0.000056   0.000044
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000  -0.000194  -0.000006  -0.000006
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000177   0.000000   0.000005   0.000002  -0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000003   0.000000   0.000000   0.000031   0.000000   0.000001
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000005   0.000000   0.000003   0.000001   0.000000  -0.000008
    38  H    0.000135   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H   -0.000086   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000009  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000091   0.000220  -0.000001   0.000000   0.000000   0.000000
    42  H    0.000080   0.000073   0.000000   0.000000   0.000000   0.000000
    43  H    0.403708  -0.000045  -0.000058  -0.000004   0.000000   0.000000
    44  H   -0.000045   0.363322   0.001344   0.000000   0.000000   0.000000
    45  H   -0.000058   0.001344   0.418475   0.000121  -0.000004  -0.000003
    46  O   -0.000004   0.000000   0.000121   8.193911   0.268285   0.268924
    47  H    0.000000   0.000000  -0.000004   0.268285   0.280828  -0.019361
    48  H    0.000000   0.000000  -0.000003   0.268924  -0.019361   0.281163
    49  Mg   0.003295   0.001002   0.006478   0.107051  -0.000664  -0.000552
              49
     1  C   -0.000035
     2  C   -0.001148
     3  C   -0.000420
     4  C   -0.000185
     5  N   -0.002353
     6  C   -0.006958
     7  N    0.142025
     8  C   -0.000117
     9  C   -0.001382
    10  C   -0.003046
    11  C    0.002997
    12  N   -0.003137
    13  C   -0.008001
    14  N    0.147082
    15  C    0.000532
    16  C   -0.002127
    17  C   -0.004563
    18  C    0.003115
    19  N   -0.003076
    20  C   -0.008272
    21  N    0.136756
    22  H   -0.000004
    23  H    0.000183
    24  H    0.000040
    25  H    0.000221
    26  H    0.000114
    27  H    0.001023
    28  H    0.000914
    29  H    0.005486
    30  H    0.000167
    31  H   -0.000008
    32  H    0.000068
    33  H    0.000231
    34  H    0.000111
    35  H    0.000112
    36  H    0.000880
    37  H    0.006131
    38  H    0.000208
    39  H    0.000275
    40  H   -0.000018
    41  H    0.000051
    42  H    0.000125
    43  H    0.003295
    44  H    0.001002
    45  H    0.006478
    46  O    0.107051
    47  H   -0.000664
    48  H   -0.000552
    49  Mg   0.206799
 Mulliken charges:
               1
     1  C   -0.598663
     2  C   -0.452801
     3  C    0.392235
     4  C   -0.343405
     5  N   -0.377580
     6  C   -0.081257
     7  N   -0.399730
     8  C   -0.598428
     9  C   -0.446493
    10  C    0.371677
    11  C   -0.296806
    12  N   -0.373892
    13  C   -0.088248
    14  N   -0.408457
    15  C   -0.609037
    16  C   -0.420415
    17  C    0.341692
    18  C   -0.298017
    19  N   -0.365557
    20  C   -0.087374
    21  N   -0.424441
    22  H    0.251826
    23  H    0.206183
    24  H    0.198159
    25  H    0.233938
    26  H    0.231257
    27  H    0.281946
    28  H    0.367220
    29  H    0.284881
    30  H    0.206488
    31  H    0.248397
    32  H    0.204615
    33  H    0.233270
    34  H    0.224686
    35  H    0.273574
    36  H    0.367255
    37  H    0.283192
    38  H    0.204053
    39  H    0.201047
    40  H    0.248472
    41  H    0.236971
    42  H    0.241958
    43  H    0.282685
    44  H    0.370119
    45  H    0.281155
    46  O   -0.811262
    47  H    0.470588
    48  H    0.469729
    49  Mg   1.272595
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.057505
     2  C    0.012395
     3  C    0.392235
     4  C   -0.061459
     5  N   -0.010361
     6  C    0.203625
     7  N   -0.399730
     8  C    0.061072
     9  C    0.011462
    10  C    0.371677
    11  C   -0.023232
    12  N   -0.006638
    13  C    0.194945
    14  N   -0.408457
    15  C    0.044535
    16  C    0.058514
    17  C    0.341692
    18  C   -0.015332
    19  N    0.004561
    20  C    0.193781
    21  N   -0.424441
    46  O    0.129055
    49  Mg   1.272595
 Electronic spatial extent (au):  <R**2>=          10139.5309
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.9334    Y=             -0.6977    Z=              6.1496  Tot=              7.3332
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -37.4664   YY=            -54.3276   ZZ=            -82.9728
   XY=              1.0651   XZ=             -7.0495   YZ=              4.1093
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             20.7893   YY=              3.9280   ZZ=            -24.7172
   XY=              1.0651   XZ=             -7.0495   YZ=              4.1093
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -217.6716  YYY=             74.1013  ZZZ=            173.0457  XYY=            117.5935
  XXY=            -57.9989  XXZ=            -22.8149  XZZ=            -48.0507  YZZ=            -24.9497
  YYZ=            -29.0448  XYZ=              7.8392
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4391.1520 YYYY=          -3135.6902 ZZZZ=          -1155.4023 XXXY=             65.5623
 XXXZ=            -79.3224 YYYX=            -11.7888 YYYZ=            143.8196 ZZZX=              4.6690
 ZZZY=            -59.1787 XXYY=          -1457.5706 XXZZ=          -1167.7035 YYZZ=           -986.6030
 XXYZ=            -26.4756 YYXZ=           -157.2239 ZZXY=              5.1250
 N-N= 1.769318683660D+03 E-N=-5.806190448162D+03  KE= 9.852769385863D+02
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C15H26Mg1N6O1(2+)\LONG\28
 -Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\2,1\C,-3.384
 2065093,-2.6481302843,3.0758496868\C,-3.2318925579,-3.173307931,1.6213
 02021\C,-1.9752587035,-2.6797540159,0.9619660659\C,-1.7473931205,-1.68
 67851804,0.023677254\N,-0.6963179198,-3.1511108983,1.2950898025\C,0.24
 24694061,-2.4607822754,0.5876257593\N,-0.360447945,-1.5457709209,-0.20
 2269735\C,-2.0460322611,4.2085044929,2.7006453094\C,-2.4470323833,4.08
 19787758,1.2052725784\C,-1.4243012654,3.344933259,0.3854829637\C,-1.29
 45147884,2.00440781,0.0649983852\N,-0.2985135011,3.9552226338,-0.18761
 39296\C,0.4603140763,3.0133163047,-0.8177347142\N,-0.1162873785,1.7983
 120625,-0.6859215773\C,5.2266155704,0.2795279214,2.4354834038\C,5.7094
 931281,-0.0543980235,1.0081426903\C,4.5812977347,-0.1600932679,0.01742
 06743\C,3.2156184627,0.0338713301,0.1423580924\N,4.7665409237,-0.50911
 34671,-1.3302524174\C,3.561178443,-0.5213801509,-1.9684986964\N,2.5805
 311197,-0.1937962638,-1.1004521122\H,-4.319011346,-3.0200503715,3.5081
 872791\H,-3.4108018161,-1.5524935003,3.1010366906\H,-2.563676044,-2.98
 6754158,3.7210999045\H,-4.0896833435,-2.8477276951,1.0229729662\H,-3.2
 517121145,-4.2715531802,1.6209553025\H,-2.4817860827,-1.0947444808,-0.
 5000009219\H,-0.5039124542,-3.8972582199,1.9550636048\H,1.3043869877,-
 2.6356044675,0.6598515116\H,-1.9210534694,3.221611707,3.1612993692\H,-
 2.8275702333,4.7437324844,3.2503238035\H,-1.1093390526,4.7660375252,2.
 8240986518\H,-3.4021571903,3.550269054,1.1302545391\H,-2.6158035369,5.
 0813080642,0.7822324868\H,-1.9533619282,1.1964334561,0.3380070769\H,-0
 .0876595547,4.9468494366,-0.1450000216\H,1.3823751461,3.2296198094,-1.
 3342208628\H,4.7086513804,1.2459305909,2.4693305454\H,4.5544141242,-0.
 4951872956,2.8246417631\H,6.0846267399,0.3424962552,3.1119186426\H,6.2
 68840916,-1.00103634,1.0235447669\H,6.4169593156,0.7174559709,0.671851
 474\H,2.6668929148,0.3264335971,1.0233390129\H,5.6608864833,-0.7191012
 755,-1.7616396416\H,3.4360839517,-0.7612000837,-3.0128608971\O,-0.0844
 442946,-0.3541732229,-3.1783508568\H,-0.3121017235,-1.2329140705,-3.54
 27759781\H,-0.2909958475,0.3462087898,-3.8286697908\Mg,0.5427870116,-0
 .0527592846,-1.2834087284\\Version=ES64L-G09RevD.01\State=1-A\HF=-991.
 4008932\RMSD=6.674e-09\RMSF=3.125e-06\Dipole=0.9728583,-0.435881,-2.68
 09301\Quadrupole=11.5244932,2.5950311,-14.1195243,-2.208926,-11.932820
 1,-3.6424505\PG=C01 [X(C15H26Mg1N6O1)]\\@


 IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE.

                          -- ARISTOTLE
 Job cpu time:       0 days  2 hours 23 minutes 54.8 seconds.
 File lengths (MBytes):  RWF=     43 Int=      0 D2E=      0 Chk=      7 Scr=      1
 Normal termination of Gaussian 09 at Tue Apr 28 12:28:59 2020.
